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

C13H13F3N2O — CID 54992475

IUPACN-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide
SMILESCCN(CCC#N)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O/c1-2-18(9-3-8-17)12(19)10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,9H2,1H3
InChIKeyQHOXLHBOSWKJFB-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.08
Rot. Bonds4

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

N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide (PubChem CID 54992475) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide
PubChem CID54992475
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC NameN-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide
SMILESCCN(CCC#N)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O/c1-2-18(9-3-8-17)12(19)10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,9H2,1H3
InChIKeyQHOXLHBOSWKJFB-UHFFFAOYSA-N
XLogP3.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
CID 10133605
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 78799295
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide
CID 98658820
N,N-bis(2-cyanoethyl)pyridine-4-carboxamide
CID 51179878
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913965
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
4-tert-butyl-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 60519774
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
N-(2-cyanoethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63047743
N-(2-cyanoethyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309842

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide (CID 54992475) is N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide is CCN(CCC#N)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide?
The InChIKey is QHOXLHBOSWKJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-2-18(9-3-8-17)12(19)10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide?
N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide has a molecular weight of 270.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 54992475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).