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

C13H12ClF3N2O — CID 116699929

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide
SMILESCCC(C)(C#N)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12ClF3N2O/c1-3-12(2,7-18)11(20)19-10-5-8(13(15,16)17)4-9(14)6-10/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyLNPCBSPZYKKKJY-UHFFFAOYSA-N
MW304.70 g/mol
LogP4.24
Rot. Bonds3

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

N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide (PubChem CID 116699929) has the molecular formula C13H12ClF3N2O and a molecular weight of 304.70 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide
PubChem CID116699929
Molecular FormulaC13H12ClF3N2O
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide
SMILESCCC(C)(C#N)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12ClF3N2O/c1-3-12(2,7-18)11(20)19-10-5-8(13(15,16)17)4-9(14)6-10/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyLNPCBSPZYKKKJY-UHFFFAOYSA-N
XLogP4.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-N-(3,5-dichlorophenyl)-2-methylbutanamide
CID 13475373
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 116699866
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
2-cyano-2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 114291644
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767
2-cyano-2-methyl-N-pyridin-4-ylbutanamide
CID 114291006
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 116700746
2-cyano-N-(3,4-dicyanophenyl)-2-methylbutanamide
CID 107790753
(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754
N-(3-bromo-4-methylphenyl)-2-cyano-2-methylbutanamide
CID 114291509
3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide
CID 135079493

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide (CID 116699929) is N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide is CCC(C)(C#N)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide?
The InChIKey is LNPCBSPZYKKKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O/c1-3-12(2,7-18)11(20)19-10-5-8(13(15,16)17)4-9(14)6-10/h4-6H,3H2,1-2H3,(H,19,20).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide?
N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide has a molecular weight of 304.70 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide is sourced from PubChem (CID 116699929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).