N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C15H11F3N2OS — CID 46082835

IUPACN-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESN#CCCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)11-4-1-3-10(9-11)12-5-6-13(22-12)14(21)20-8-2-7-19/h1,3-6,9H,2,8H2,(H,20,21)
InChIKeyOHKYVIWPDVGRHB-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.08
Rot. Bonds4

About N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide

N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 46082835) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID46082835
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC NameN-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESN#CCCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)11-4-1-3-10(9-11)12-5-6-13(22-12)14(21)20-8-2-7-19/h1,3-6,9H,2,8H2,(H,20,21)
InChIKeyOHKYVIWPDVGRHB-UHFFFAOYSA-N
XLogP4.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-hydroxy-5-N-[(1R)-1-phenylethyl]thiophene-2,5-dicarboxamide
CID 10017099
Thiophene derivative, 3d
CID 15984018
Thiophene derivative, 3b
CID 25023796
Thiophene derivative, 3c
CID 25023797
Thiophene derivative, 3e
CID 25023798
N-(cyclohexylmethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 25023800
2,2,2-trifluoro-1-[5-({[(1R)-1-phenylethyl]amino}methyl)thiophen-2-yl]ethan-1-one
CID 25023812
Acetamide, N-(3-trifluoromethylbenzyl)-2-(2-thienyl)-
CID 566340
5-methyl-N-(4-methylbenzyl)-2-thiophenecarboxamide
CID 1224525
N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 2255653
N-(2-Phenylethyl)-2-thiophenecarboxamide
CID 728650
4-methyl-N-[2-(2-thienyl)ethyl]benzamide
CID 1511023

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 46082835) is N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide is N#CCCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is OHKYVIWPDVGRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c16-15(17,18)11-4-1-3-10(9-11)12-5-6-13(22-12)14(21)20-8-2-7-19/h1,3-6,9H,2,8H2,(H,20,21).
What are the key properties of N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 324.33 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46082835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).