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100445-51-0 | 2-Cyclohexen-1-one, 3-[(4-fluorophenyl)amino]-5,5-dimethyl-
CAS No: 100445-51-0 Catalog No: AG00020C MDL No:MFCD00128471
Product Description
Catalog Number:
AG00020C
Chemical Name:
2-Cyclohexen-1-one, 3-[(4-fluorophenyl)amino]-5,5-dimethyl-
CAS Number:
100445-51-0
Molecular Formula:
C14H16FNO
Molecular Weight:
233.2813
MDL Number:
MFCD00128471
IUPAC Name:
3-(4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
InChI:
InChI=1S/C14H16FNO/c1-14(2)8-12(7-13(17)9-14)16-11-5-3-10(15)4-6-11/h3-7,16H,8-9H2,1-2H3
InChI Key:
IPWMRCZGHYSQOD-UHFFFAOYSA-N
SMILES:
O=C1C=C(CC(C1)(C)C)Nc1ccc(cc1)F
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.122g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
233.286g/mol
Monoisotopic Mass:
233.122g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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