2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide

C12H9F6N3O — CID 86797674

IUPAC2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#Cc1ccc(C(F)(F)F)c(NCC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H9F6N3O/c13-11(14,15)6-21-10(22)5-20-9-3-7(4-19)1-2-8(9)12(16,17)18/h1-3,20H,5-6H2,(H,21,22)
InChIKeyUWWTWLXOCVGOHY-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.67
Rot. Bonds4

About 2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide

2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 86797674) has the molecular formula C12H9F6N3O and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID86797674
Molecular FormulaC12H9F6N3O
Molecular Weight325.21 g/mol
Exact Mass325.06
IUPAC Name2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#Cc1ccc(C(F)(F)F)c(NCC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H9F6N3O/c13-11(14,15)6-21-10(22)5-20-9-3-7(4-19)1-2-8(9)12(16,17)18/h1-3,20H,5-6H2,(H,21,22)
InChIKeyUWWTWLXOCVGOHY-UHFFFAOYSA-N
XLogP2.67
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-cyanoanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 103865855
3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797657
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 63036661
2-(5-cyano-2-methylanilino)-N-ethylacetamide
CID 62059546
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide
CID 86797695
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 154645549
2-(4-fluoro-2-iodoanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 79768847
2-(5-fluoro-2-methylanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60652978
2-(4-bromo-2-fluoroanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60688294
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797745

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide (CID 86797674) is 2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide is N#Cc1ccc(C(F)(F)F)c(NCC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UWWTWLXOCVGOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3O/c13-11(14,15)6-21-10(22)5-20-9-3-7(4-19)1-2-8(9)12(16,17)18/h1-3,20H,5-6H2,(H,21,22).
What are the key properties of 2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 325.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 86797674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).