1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine

C16H17BrFNS — CID 64661530

IUPAC1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(SCc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFNS/c1-11(19-2)12-4-3-5-15(8-12)20-10-13-6-7-14(18)9-16(13)17/h3-9,11,19H,10H2,1-2H3
InChIKeyLNCNPXFZHFYVRE-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.16
Rot. Bonds5

About 1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine

1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine (PubChem CID 64661530) has the molecular formula C16H17BrFNS and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
PubChem CID64661530
Molecular FormulaC16H17BrFNS
Molecular Weight354.29 g/mol
Exact Mass353.02
IUPAC Name1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(SCc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFNS/c1-11(19-2)12-4-3-5-15(8-12)20-10-13-6-7-14(18)9-16(13)17/h3-9,11,19H,10H2,1-2H3
InChIKeyLNCNPXFZHFYVRE-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 64664438
N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347846
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 81381880
N-methyl-1-[3-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanamine
CID 64661334
1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 64661930
1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 79098431
2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene
CID 55191860
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81372333
N-methyl-1-(3-propan-2-ylsulfanylphenyl)ethanamine
CID 64663343
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765931
N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64666320
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine (CID 64661530) is 1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine is CNC(C)c1cccc(SCc2ccc(F)cc2Br)c1.
What is the InChIKey of 1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The InChIKey is LNCNPXFZHFYVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNS/c1-11(19-2)12-4-3-5-15(8-12)20-10-13-6-7-14(18)9-16(13)17/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine has a molecular weight of 354.29 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 64661530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).