1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine

C12H17BrFNS — CID 105169473

IUPAC1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCNC(CCSC)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H17BrFNS/c1-15-12(3-4-16-2)7-9-5-10(13)8-11(14)6-9/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyMOUHWHVEDDPJEE-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.47
Rot. Bonds6

About 1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine

1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine (PubChem CID 105169473) has the molecular formula C12H17BrFNS and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
PubChem CID105169473
Molecular FormulaC12H17BrFNS
Molecular Weight306.24 g/mol
Exact Mass305.02
IUPAC Name1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCNC(CCSC)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H17BrFNS/c1-15-12(3-4-16-2)7-9-5-10(13)8-11(14)6-9/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyMOUHWHVEDDPJEE-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

4-(3-bromo-5-fluorophenyl)-1-N,1-N-diethyl-3-N-methylbutane-1,3-diamine
CID 79709304
1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105111701
1-(3-bromo-5-fluorophenyl)-4-cyclopentyl-N-methylbutan-2-amine
CID 105015590
1-(3,5-difluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 105406084
1-(3-bromo-5-fluorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine
CID 79709704
1-(3-bromo-5-fluorophenyl)-4-methoxy-N,4-dimethylpentan-2-amine
CID 103028593
1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 103043196
1-(3-bromo-5-fluorophenyl)-3-(2-chlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 79700055
1-(3-bromo-5-fluorophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 79699824
1-(2,4-difluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105117577
6-(3-bromo-5-fluorophenyl)-N-methylhexan-3-amine
CID 79709363
2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 105015619

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine (CID 105169473) is 1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine is CNC(CCSC)Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
The InChIKey is MOUHWHVEDDPJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNS/c1-15-12(3-4-16-2)7-9-5-10(13)8-11(14)6-9/h5-6,8,12,15H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
1-(3-bromo-5-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-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 105169473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).