1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine

C16H16BrF2NS — CID 66073323

IUPAC1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine
SMILESCNC(CSc1cccc(F)c1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H16BrF2NS/c1-20-13(7-11-5-6-16(19)15(17)8-11)10-21-14-4-2-3-12(18)9-14/h2-6,8-9,13,20H,7,10H2,1H3
InChIKeyWDWAKKLADAIKSK-UHFFFAOYSA-N
MW372.28 g/mol
LogP4.65
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine

1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine (PubChem CID 66073323) has the molecular formula C16H16BrF2NS and a molecular weight of 372.28 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine
PubChem CID66073323
Molecular FormulaC16H16BrF2NS
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine
SMILESCNC(CSc1cccc(F)c1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H16BrF2NS/c1-20-13(7-11-5-6-16(19)15(17)8-11)10-21-14-4-2-3-12(18)9-14/h2-6,8-9,13,20H,7,10H2,1H3
InChIKeyWDWAKKLADAIKSK-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorophenyl)sulfanyl-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 66072076
1-(3-chloro-4-fluorophenyl)-N-methyl-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 103040177
1-(3-bromo-4-methoxyphenyl)-N-methyl-3-phenylsulfanylpropan-2-amine
CID 65143473
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 82910565
1-(4-chlorophenyl)-3-(3-chlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66146432
1-(2-bromo-5-fluorophenyl)-3-(3-bromophenyl)sulfanyl-N-methylpropan-2-amine
CID 66158639
1-(3-bromophenyl)-N-ethyl-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66071258
1-(3-bromo-4-fluorophenyl)-3-(4-bromophenyl)-N-methylpropan-2-amine
CID 63412804
1-(3-fluoro-4-methoxyphenyl)-N-methyl-3-phenylsulfanylpropan-2-amine
CID 65142128
1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105111701
1-(3-fluorophenyl)sulfanyl-N-methylhexan-2-amine
CID 66070424
5,5,5-trifluoro-1-(3-fluorophenyl)sulfanyl-N-methylpentan-2-amine
CID 66072695

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine (CID 66073323) is 1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine is CNC(CSc1cccc(F)c1)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine?
The InChIKey is WDWAKKLADAIKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NS/c1-20-13(7-11-5-6-16(19)15(17)8-11)10-21-14-4-2-3-12(18)9-14/h2-6,8-9,13,20H,7,10H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine?
1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine has a molecular weight of 372.28 g/mol, XLogP of 4.65, 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)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine is sourced from PubChem (CID 66073323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).