3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C17H11BrF3NOS — CID 56599940

IUPAC3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1sc2ccccc2c1Br
InChIInChI=1S/C17H11BrF3NOS/c18-14-12-3-1-2-4-13(12)24-15(14)16(23)22-9-10-5-7-11(8-6-10)17(19,20)21/h1-8H,9H2,(H,22,23)
InChIKeyQMNLQMQAIORGPC-UHFFFAOYSA-N
MW414.25 g/mol
LogP5.61
Rot. Bonds3

About 3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 56599940) has the molecular formula C17H11BrF3NOS and a molecular weight of 414.25 g/mol. Its IUPAC name is 3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID56599940
Molecular FormulaC17H11BrF3NOS
Molecular Weight414.25 g/mol
Exact Mass412.97
IUPAC Name3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1sc2ccccc2c1Br
InChIInChI=1S/C17H11BrF3NOS/c18-14-12-3-1-2-4-13(12)24-15(14)16(23)22-9-10-5-7-11(8-6-10)17(19,20)21/h1-8H,9H2,(H,22,23)
InChIKeyQMNLQMQAIORGPC-UHFFFAOYSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.25
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
2-amino-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60699275
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
2-(1,3-benzothiazol-2-yl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143886097
dimethyl-[[4-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]azanium
CID 8533507
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide
CID 68959282
4-bromo-5-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 56560135
N-benzyl-3-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 90752219

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 56599940) is 3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QMNLQMQAIORGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3NOS/c18-14-12-3-1-2-4-13(12)24-15(14)16(23)22-9-10-5-7-11(8-6-10)17(19,20)21/h1-8H,9H2,(H,22,23).
What are the key properties of 3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 414.25 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56599940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).