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

C13H13ClF3N3O — CID 11197976

IUPAC2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide
SMILESCCC(C(N)=O)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClF3N3O/c1-2-11(12(19)21)20(7-13(15,16)17)9-4-3-8(6-18)10(14)5-9/h3-5,11H,2,7H2,1H3,(H2,19,21)
InChIKeyCYPBVMKTQMAODO-UHFFFAOYSA-N
MW319.71 g/mol
LogP2.84
Rot. Bonds5

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

2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide (PubChem CID 11197976) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide.

Molecular Properties

Compound Name2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide
PubChem CID11197976
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide
SMILESCCC(C(N)=O)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClF3N3O/c1-2-11(12(19)21)20(7-13(15,16)17)9-4-3-8(6-18)10(14)5-9/h3-5,11H,2,7H2,1H3,(H2,19,21)
InChIKeyCYPBVMKTQMAODO-UHFFFAOYSA-N
XLogP2.84
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide?
The IUPAC name of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide (CID 11197976) is 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide.
What is the SMILES notation for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide?
The canonical SMILES for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide is CCC(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]butanamide?
The InChIKey is CYPBVMKTQMAODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-2-11(12(19)21)20(7-13(15,16)17)9-4-3-8(6-18)10(14)5-9/h3-5,11H,2,7H2,1H3,(H2,19,21).
What are the key properties of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide?
2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide has a molecular weight of 319.71 g/mol, XLogP of 2.84, 5 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]butanamide is sourced from PubChem (CID 11197976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).