2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide

C16H17F6N3O — CID 11451841

IUPAC2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N3O/c1-3-13(14(26)24-4-2)25(9-15(17,18)19)11-6-5-10(8-23)12(7-11)16(20,21)22/h5-7,13H,3-4,9H2,1-2H3,(H,24,26)
InChIKeyPWQASRSFEOJUJH-UHFFFAOYSA-N
MW381.32 g/mol
LogP3.86
Rot. Bonds6

About 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide

2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide (PubChem CID 11451841) has the molecular formula C16H17F6N3O and a molecular weight of 381.32 g/mol. Its IUPAC name is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide
PubChem CID11451841
Molecular FormulaC16H17F6N3O
Molecular Weight381.32 g/mol
Exact Mass381.13
IUPAC Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N3O/c1-3-13(14(26)24-4-2)25(9-15(17,18)19)11-6-5-10(8-23)12(7-11)16(20,21)22/h5-7,13H,3-4,9H2,1-2H3,(H,24,26)
InChIKeyPWQASRSFEOJUJH-UHFFFAOYSA-N
XLogP3.86
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide?
The IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide (CID 11451841) is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide.
What is the SMILES notation for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide?
The canonical SMILES for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide is CCNC(=O)C(CC)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide?
The InChIKey is PWQASRSFEOJUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O/c1-3-13(14(26)24-4-2)25(9-15(17,18)19)11-6-5-10(8-23)12(7-11)16(20,21)22/h5-7,13H,3-4,9H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide?
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide has a molecular weight of 381.32 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethylbutanamide is sourced from PubChem (CID 11451841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).