4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide

C11H9F3N2O — CID 123482878

IUPAC4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide
SMILESN#CCCc1ccc(C(N)=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)9-6-7(2-1-5-15)3-4-8(9)10(16)17/h3-4,6H,1-2H2,(H2,16,17)
InChIKeyOXABWJUGRSBUKU-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.26
Rot. Bonds3

About 4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide

4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide (PubChem CID 123482878) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide
PubChem CID123482878
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide
SMILESN#CCCc1ccc(C(N)=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)9-6-7(2-1-5-15)3-4-8(9)10(16)17/h3-4,6H,1-2H2,(H2,16,17)
InChIKeyOXABWJUGRSBUKU-UHFFFAOYSA-N
XLogP2.26
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopropylmethyl)-2-(trifluoromethyl)benzamide
CID 165345913
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
4-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzamide
CID 175939271
4-chloro-2-(trifluoromethyl)benzamide;dihydrochloride
CID 22563807
4-(2-cyanoethyl)benzoic acid
CID 19879196
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
2-[4-carbamoyl-3-(trifluoromethyl)anilino]acetic acid
CID 43320600
2-fluoro-4-propylbenzamide
CID 175786906
2-cyano-5-methyl-3-(trifluoromethyl)benzamide
CID 171031445
4-cyano-5-iodo-2-(trifluoromethyl)benzamide
CID 171024844
ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
CID 134644305
4-[2-aminoethyl(ethyl)amino]-2-(trifluoromethyl)benzamide
CID 114900716

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide (CID 123482878) is 4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide is N#CCCc1ccc(C(N)=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide?
The InChIKey is OXABWJUGRSBUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c12-11(13,14)9-6-7(2-1-5-15)3-4-8(9)10(16)17/h3-4,6H,1-2H2,(H2,16,17).
What are the key properties of 4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide?
4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide has a molecular weight of 242.20 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 123482878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).