2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide

C12H11F4N3O — CID 79797820

IUPAC2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide
SMILESCc1c(F)cc(C#N)cc1NC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C12H11F4N3O/c1-6-8(13)3-7(5-17)4-9(6)19-10(20)11(2,18)12(14,15)16/h3-4H,18H2,1-2H3,(H,19,20)
InChIKeyASJDCCOEEPMTLG-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.22
Rot. Bonds2

About 2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide

2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 79797820) has the molecular formula C12H11F4N3O and a molecular weight of 289.23 g/mol. Its IUPAC name is 2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide
PubChem CID79797820
Molecular FormulaC12H11F4N3O
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide
SMILESCc1c(F)cc(C#N)cc1NC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C12H11F4N3O/c1-6-8(13)3-7(5-17)4-9(6)19-10(20)11(2,18)12(14,15)16/h3-4H,18H2,1-2H3,(H,19,20)
InChIKeyASJDCCOEEPMTLG-UHFFFAOYSA-N
XLogP2.22
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3-dimethylbutanamide
CID 61178263
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide
CID 60841231
2-amino-N-(2,5-difluorophenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79790386
6-amino-N-(5-cyano-3-fluoro-2-methylphenyl)hexanamide
CID 43712227
2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid
CID 61327661
2-bromo-N-(4-cyano-2-fluorophenyl)-2-methylpropanamide
CID 114328975
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-fluorobenzoic acid
CID 79811676
N-(5-cyano-3-fluoro-2-methylphenyl)-4-hydroxypentanamide
CID 79200626
2-amino-3,3,3-trifluoro-2-methyl-N-(3,4,5-trifluorophenyl)propanamide
CID 79811217
5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide
CID 114014772
tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide?
The IUPAC name of 2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide (CID 79797820) is 2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide?
The canonical SMILES for 2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide is Cc1c(F)cc(C#N)cc1NC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide?
The InChIKey is ASJDCCOEEPMTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O/c1-6-8(13)3-7(5-17)4-9(6)19-10(20)11(2,18)12(14,15)16/h3-4H,18H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide?
2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide has a molecular weight of 289.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide is sourced from PubChem (CID 79797820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).