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

C12H9F6N3O — CID 11472813

IUPAC2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide
SMILESN#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F6N3O/c13-11(14,15)6-21(5-10(20)22)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H2,20,22)
InChIKeyZDYGKWOTFUOWOA-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.43
Rot. Bonds4

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

2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide (PubChem CID 11472813) has the molecular formula C12H9F6N3O and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide
PubChem CID11472813
Molecular FormulaC12H9F6N3O
Molecular Weight325.21 g/mol
Exact Mass325.06
IUPAC Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide
SMILESN#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F6N3O/c13-11(14,15)6-21(5-10(20)22)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H2,20,22)
InChIKeyZDYGKWOTFUOWOA-UHFFFAOYSA-N
XLogP2.43
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N~2~-[4-Cyano-3-(Trifluoromethyl)phenyl]-N,N-Dimethyl-N~2~-(2,2,2-Trifluoroethyl)-L-Alaninamide
CID 11326074
4'-Cyano-3'-(trifluoromethyl)acetanilide
CID 2736741
2-(Trifluoromethyl)-4-[2,5-dioxo-3-(2-fluoroethyl)-4,4-dimethyl-1-imidazolidinyl]benzonitrile
CID 44265864
rac 2-((4-cyano-3-(trifluoromethyl)phenyl)(2,2,2-trifluoroethyl)amino)-N,N-dimethylacetamide
CID 45272032
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 11149469
2-(azepan-1-yl)-N-(3-cyanophenyl)acetamide
CID 2553774
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-methylpropanamide
CID 146513798
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpropanamide
CID 146513800
4-Acetamido-2-methylbenzonitrile
CID 2737380
2-(diethylamino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 718637
4-[3-(Trifluoromethyl)phenyl]piperazine-1-acetamide
CID 6468495
2-(diethylamino)-N-(3,4-dimethylphenyl)acetamide
CID 11557714

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide (CID 11472813) is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide is N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is ZDYGKWOTFUOWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3O/c13-11(14,15)6-21(5-10(20)22)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H2,20,22).
What are the key properties of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide?
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 325.21 g/mol, XLogP of 2.43, 4 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]acetamide is sourced from PubChem (CID 11472813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).