1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone

C13H12BrNOS — CID 115586166

IUPAC1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H12BrNOS/c1-9(16)10-2-4-12(5-3-10)15-7-13-6-11(14)8-17-13/h2-6,8,15H,7H2,1H3
InChIKeyTUYYNVJFJPRLFH-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.33
Rot. Bonds4

About 1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone

1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone (PubChem CID 115586166) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone
PubChem CID115586166
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H12BrNOS/c1-9(16)10-2-4-12(5-3-10)15-7-13-6-11(14)8-17-13/h2-6,8,15H,7H2,1H3
InChIKeyTUYYNVJFJPRLFH-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43714168
N-[5-[(4-bromothiophen-2-yl)methylamino]-2-fluorophenyl]acetamide
CID 54862670
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490
5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43728012
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
5-[(4-bromothiophen-2-yl)methylamino]-1-methylpyridin-2-one
CID 60932450
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683904
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 43673183
methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79613574
ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79610647
2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
CID 65263735
2-amino-4-[(4-bromothiophen-2-yl)methylamino]benzenesulfonamide
CID 79466376

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone (CID 115586166) is 1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone is CC(=O)c1ccc(NCc2cc(Br)cs2)cc1.
What is the InChIKey of 1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone?
The InChIKey is TUYYNVJFJPRLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c1-9(16)10-2-4-12(5-3-10)15-7-13-6-11(14)8-17-13/h2-6,8,15H,7H2,1H3.
What are the key properties of 1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone?
1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone has a molecular weight of 310.22 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone is sourced from PubChem (CID 115586166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).