1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine

C12H17BrFNS — CID 105111701

IUPAC1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCNC(CCSC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNS/c1-15-10(5-6-16-2)7-9-3-4-12(14)11(13)8-9/h3-4,8,10,15H,5-7H2,1-2H3
InChIKeyKXPGGBOEVFXFLU-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.47
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine

1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine (PubChem CID 105111701) has the molecular formula C12H17BrFNS and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
PubChem CID105111701
Molecular FormulaC12H17BrFNS
Molecular Weight306.24 g/mol
Exact Mass305.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCNC(CCSC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNS/c1-15-10(5-6-16-2)7-9-3-4-12(14)11(13)8-9/h3-4,8,10,15H,5-7H2,1-2H3
InChIKeyKXPGGBOEVFXFLU-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 103043196
1-(3-bromo-4-fluorophenyl)-4-methylsulfanylbutan-2-ol
CID 63901398
1-(3-bromo-4-fluorophenyl)-3-(4-bromophenyl)-N-methylpropan-2-amine
CID 63412804
1-(3-bromo-4-fluorophenyl)-N-methylnonan-2-amine
CID 115819004
1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105169473
1-(3-bromo-4-fluorophenyl)-N-methyl-3-propan-2-yloxypropan-2-amine
CID 105111283
[1-(3,4-difluorophenyl)-4-methylsulfanylbutan-2-yl]hydrazine
CID 105330380
1-(3-bromo-4-fluorophenyl)-N-methyl-4-pyridin-3-ylbutan-2-amine
CID 105111510
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine
CID 115818913
1-(3-bromo-4-fluorophenyl)-3-(2-chlorophenyl)-N-methylpropan-2-amine
CID 63414842
1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66073323

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine (CID 105111701) is 1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine is CNC(CCSC)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
The InChIKey is KXPGGBOEVFXFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNS/c1-15-10(5-6-16-2)7-9-3-4-12(14)11(13)8-9/h3-4,8,10,15H,5-7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine has a molecular weight of 306.24 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 105111701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).