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131472-28-1 | Benzenecarboximidamide, 4-(trifluoromethyl)-
CAS No: 131472-28-1 Catalog No: AG000W9G MDL No:MFCD05663380
Product Description
Catalog Number:
AG000W9G
Chemical Name:
Benzenecarboximidamide, 4-(trifluoromethyl)-
CAS Number:
131472-28-1
Molecular Formula:
C8H7F3N2
Molecular Weight:
188.1498
MDL Number:
MFCD05663380
IUPAC Name:
4-(trifluoromethyl)benzenecarboximidamide
InChI:
InChI=1S/C8H7F3N2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H3,12,13)
InChI Key:
XFLGYXVBXUAGQV-UHFFFAOYSA-N
SMILES:
NC(=N)c1ccc(cc1)C(F)(F)F
Properties
Complexity:
192
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.056g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
188.153g/mol
Monoisotopic Mass:
188.056g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. | Journal of medicinal chemistry 20111124 |
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