2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide

C13H12F4N2O — CID 63037558

IUPAC2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(C#N)C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H12F4N2O/c1-7(2)9(6-18)12(20)19-11-5-8(13(15,16)17)3-4-10(11)14/h3-5,7,9H,1-2H3,(H,19,20)
InChIKeyAWNPJSZPAOOOLB-UHFFFAOYSA-N
MW288.24 g/mol
LogP3.58
Rot. Bonds3

About 2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide

2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide (PubChem CID 63037558) has the molecular formula C13H12F4N2O and a molecular weight of 288.24 g/mol. Its IUPAC name is 2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
PubChem CID63037558
Molecular FormulaC13H12F4N2O
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(C#N)C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H12F4N2O/c1-7(2)9(6-18)12(20)19-11-5-8(13(15,16)17)3-4-10(11)14/h3-5,7,9H,1-2H3,(H,19,20)
InChIKeyAWNPJSZPAOOOLB-UHFFFAOYSA-N
XLogP3.58
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037220
(2S)-2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119279745
N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide
CID 63037708
2,2,3,3-tetrafluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide
CID 103733506
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 120559768
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide
CID 103193410
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474580
1-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 63037709
5-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82010864
3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 63049503
methyl 2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 63036312
2-amino-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 79814613

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide (CID 63037558) is 2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide is CC(C)C(C#N)C(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide?
The InChIKey is AWNPJSZPAOOOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O/c1-7(2)9(6-18)12(20)19-11-5-8(13(15,16)17)3-4-10(11)14/h3-5,7,9H,1-2H3,(H,19,20).
What are the key properties of 2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide?
2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide has a molecular weight of 288.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 63037558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).