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76338-69-7 | Butanenitrile, 3-methyl-2-[[4-(trifluoromethyl)phenyl]amino]-
CAS No: 76338-69-7 Catalog No: AG005633 MDL No:
Product Description
Catalog Number:
AG005633
Chemical Name:
Butanenitrile, 3-methyl-2-[[4-(trifluoromethyl)phenyl]amino]-
CAS Number:
76338-69-7
Molecular Formula:
C12H13F3N2
Molecular Weight:
242.2402
IUPAC Name:
3-methyl-2-[4-(trifluoromethyl)anilino]butanenitrile
InChI:
InChI=1S/C12H13F3N2/c1-8(2)11(7-16)17-10-5-3-9(4-6-10)12(13,14)15/h3-6,8,11,17H,1-2H3
InChI Key:
GYYYZFUYCLJWDD-UHFFFAOYSA-N
SMILES:
CC(C(Nc1ccc(cc1)C(F)(F)F)C#N)C
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.103g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.245g/mol
Monoisotopic Mass:
242.103g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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