4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one

C16H17BrFNOS — CID 62035991

IUPAC4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one
SMILESCN(CCCC(=O)c1ccc(F)cc1)Cc1csc(Br)c1
InChIInChI=1S/C16H17BrFNOS/c1-19(10-12-9-16(17)21-11-12)8-2-3-15(20)13-4-6-14(18)7-5-13/h4-7,9,11H,2-3,8,10H2,1H3
InChIKeyRGEOZQDGNXHIRC-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.74
Rot. Bonds7

About 4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one

4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one (PubChem CID 62035991) has the molecular formula C16H17BrFNOS and a molecular weight of 370.29 g/mol. Its IUPAC name is 4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one
PubChem CID62035991
Molecular FormulaC16H17BrFNOS
Molecular Weight370.29 g/mol
Exact Mass369.02
IUPAC Name4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one
SMILESCN(CCCC(=O)c1ccc(F)cc1)Cc1csc(Br)c1
InChIInChI=1S/C16H17BrFNOS/c1-19(10-12-9-16(17)21-11-12)8-2-3-15(20)13-4-6-14(18)7-5-13/h4-7,9,11H,2-3,8,10H2,1H3
InChIKeyRGEOZQDGNXHIRC-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
1-(4-fluorophenyl)-4-[methyl(thiophen-2-ylmethyl)amino]butan-1-one
CID 60692557
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(2,4-difluorophenyl)ethanone
CID 62037157
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
CID 62037153
1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one
CID 63838556
1-(4-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butan-1-one
CID 43792985
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-fluorobenzohydrazide
CID 107458562
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride
CID 52997459
1-(4-fluorophenyl)-4-[methyl(pyridin-3-ylmethyl)amino]butan-1-one
CID 60692668
1-(4-fluorophenyl)-4-[2-methoxyethyl(methyl)amino]butan-1-one
CID 61427319
3-[(4-fluorophenyl)methyl-methylamino]-1-(4-methylphenyl)propan-1-one
CID 62612670

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one (CID 62035991) is 4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one is CN(CCCC(=O)c1ccc(F)cc1)Cc1csc(Br)c1.
What is the InChIKey of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is RGEOZQDGNXHIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNOS/c1-19(10-12-9-16(17)21-11-12)8-2-3-15(20)13-4-6-14(18)7-5-13/h4-7,9,11H,2-3,8,10H2,1H3.
What are the key properties of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one?
4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 370.29 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 62035991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).