2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide

C14H15ClF3N3O — CID 91433762

IUPAC2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide
SMILESCCCC(C(N)=O)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H15ClF3N3O/c1-2-3-12(13(20)22)21(8-14(16,17)18)10-5-4-9(7-19)11(15)6-10/h4-6,12H,2-3,8H2,1H3,(H2,20,22)
InChIKeyPHTRFLXUHZHVIC-UHFFFAOYSA-N
MW333.74 g/mol
LogP3.23
Rot. Bonds6

About 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide

2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide (PubChem CID 91433762) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide.

Molecular Properties

Compound Name2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide
PubChem CID91433762
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide
SMILESCCCC(C(N)=O)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H15ClF3N3O/c1-2-3-12(13(20)22)21(8-14(16,17)18)10-5-4-9(7-19)11(15)6-10/h4-6,12H,2-3,8H2,1H3,(H2,20,22)
InChIKeyPHTRFLXUHZHVIC-UHFFFAOYSA-N
XLogP3.23
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate
CID 87235668
4-[(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 59776799
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213
(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide
CID 87746078
2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide
CID 166415045
2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile
CID 63510951
2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide
CID 11301633
2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960002
(2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide
CID 11403988
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 62946990
2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate
CID 67011126

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide?
The IUPAC name of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide (CID 91433762) is 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide.
What is the SMILES notation for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide?
The canonical SMILES for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide is CCCC(C(N)=O)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide?
The InChIKey is PHTRFLXUHZHVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O/c1-2-3-12(13(20)22)21(8-14(16,17)18)10-5-4-9(7-19)11(15)6-10/h4-6,12H,2-3,8H2,1H3,(H2,20,22).
What are the key properties of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide?
2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide has a molecular weight of 333.74 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide is sourced from PubChem (CID 91433762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).