2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide

C17H12F3NOS — CID 70922334

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide
SMILESNC(=O)c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12
InChIInChI=1S/C17H12F3NOS/c18-17(19,20)12-5-1-3-10(7-12)8-13-9-11-4-2-6-14(16(21)22)15(11)23-13/h1-7,9H,8H2,(H2,21,22)
InChIKeyALFDQJZBBLUMDW-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.61
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide

2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide (PubChem CID 70922334) has the molecular formula C17H12F3NOS and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide
PubChem CID70922334
Molecular FormulaC17H12F3NOS
Molecular Weight335.35 g/mol
Exact Mass335.06
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide
SMILESNC(=O)c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12
InChIInChI=1S/C17H12F3NOS/c18-17(19,20)12-5-1-3-10(7-12)8-13-9-11-4-2-6-14(16(21)22)15(11)23-13/h1-7,9H,8H2,(H2,21,22)
InChIKeyALFDQJZBBLUMDW-UHFFFAOYSA-N
XLogP4.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide (CID 70922334) is 2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide is NC(=O)c1cccc2cc(Cc3cccc(C(F)(F)F)c3)sc12.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide?
The InChIKey is ALFDQJZBBLUMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NOS/c18-17(19,20)12-5-1-3-10(7-12)8-13-9-11-4-2-6-14(16(21)22)15(11)23-13/h1-7,9H,8H2,(H2,21,22).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide?
2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide has a molecular weight of 335.35 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-7-carboxamide is sourced from PubChem (CID 70922334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).