1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone

C14H13BrFNOS — CID 54982109

IUPAC1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H13BrFNOS/c1-9(18)12-6-11(16)3-4-13(12)17(2)7-10-5-14(15)19-8-10/h3-6,8H,7H2,1-2H3
InChIKeyGLROBACRUKVRRO-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.49
Rot. Bonds4

About 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone

1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone (PubChem CID 54982109) has the molecular formula C14H13BrFNOS and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone
PubChem CID54982109
Molecular FormulaC14H13BrFNOS
Molecular Weight342.23 g/mol
Exact Mass340.99
IUPAC Name1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H13BrFNOS/c1-9(18)12-6-11(16)3-4-13(12)17(2)7-10-5-14(15)19-8-10/h3-6,8H,7H2,1-2H3
InChIKeyGLROBACRUKVRRO-UHFFFAOYSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde
CID 54982394
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone
CID 62872850
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
CID 55231921
1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 62035798
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(2,4-difluorophenyl)ethanone
CID 62037157
4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81244059
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
CID 81304608
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994242
1-[2-[3-(dimethylamino)propyl-methylamino]-5-fluorophenyl]ethanone
CID 63694387
4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one
CID 62035991
1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
CID 55130341
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone (CID 54982109) is 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1N(C)Cc1csc(Br)c1.
What is the InChIKey of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone?
The InChIKey is GLROBACRUKVRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNOS/c1-9(18)12-6-11(16)3-4-13(12)17(2)7-10-5-14(15)19-8-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone?
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone has a molecular weight of 342.23 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone is sourced from PubChem (CID 54982109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).