N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide

C16H11BrFNOS — CID 114309702

IUPACN-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1CBr)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H11BrFNOS/c17-9-11-3-1-2-4-13(11)19-16(20)15-7-10-5-6-12(18)8-14(10)21-15/h1-8H,9H2,(H,19,20)
InChIKeyZIBZOUGFPWNOAG-UHFFFAOYSA-N
MW364.24 g/mol
LogP5.19
Rot. Bonds3

About N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide

N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 114309702) has the molecular formula C16H11BrFNOS and a molecular weight of 364.24 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID114309702
Molecular FormulaC16H11BrFNOS
Molecular Weight364.24 g/mol
Exact Mass362.97
IUPAC NameN-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1CBr)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H11BrFNOS/c17-9-11-3-1-2-4-13(11)19-16(20)15-7-10-5-6-12(18)8-14(10)21-15/h1-8H,9H2,(H,19,20)
InChIKeyZIBZOUGFPWNOAG-UHFFFAOYSA-N
XLogP5.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.24
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 78910861
N-(2-amino-5-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81105328
6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115735462
N-(2-amino-4-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81115919
N-[2-(bromomethyl)phenyl]-2,5-difluorobenzamide
CID 113274477
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
N-[2-(bromomethyl)phenyl]-2,4,6-trifluorobenzamide
CID 114309616
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 81104873
N-(5-bromopyrazin-2-yl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 80502021
N-(4-fluoro-2-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 142723853
N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 25492339

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 114309702) is N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1CBr)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is ZIBZOUGFPWNOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNOS/c17-9-11-3-1-2-4-13(11)19-16(20)15-7-10-5-6-12(18)8-14(10)21-15/h1-8H,9H2,(H,19,20).
What are the key properties of N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 364.24 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114309702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).