2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide

C14H16F3N3O — CID 76888025

IUPAC2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O/c1-13(2,3)11(19)12(21)20-10-5-4-8(7-18)6-9(10)14(15,16)17/h4-6,11H,19H2,1-3H3,(H,20,21)
InChIKeyYKXJEGRXCNVRCS-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.89
Rot. Bonds2

About 2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide

2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 76888025) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
PubChem CID76888025
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O/c1-13(2,3)11(19)12(21)20-10-5-4-8(7-18)6-9(10)14(15,16)17/h4-6,11H,19H2,1-3H3,(H,20,21)
InChIKeyYKXJEGRXCNVRCS-UHFFFAOYSA-N
XLogP2.89
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-cyano-2-(trifluoromethyl)phenyl]-2-(methylamino)propanamide
CID 62637842
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80543421
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]butanamide
CID 43703864
(2S)-2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3-dimethylbutanamide
CID 61178263
N-[4-cyano-2-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79192157
1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 154930461
1-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 81179376
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
2-(2-chloro-4-cyanophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 24500719
N-[4-cyano-2-(trifluoromethyl)phenyl]formamide
CID 64992328

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide (CID 76888025) is 2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)C(N)C(=O)Nc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is YKXJEGRXCNVRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-13(2,3)11(19)12(21)20-10-5-4-8(7-18)6-9(10)14(15,16)17/h4-6,11H,19H2,1-3H3,(H,20,21).
What are the key properties of 2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 299.30 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 76888025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).