[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine

C14H13BrFNS — CID 107118860

IUPAC[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
SMILESNCc1cccc(CSc2ccc(Br)cc2)c1F
InChIInChI=1S/C14H13BrFNS/c15-12-4-6-13(7-5-12)18-9-11-3-1-2-10(8-17)14(11)16/h1-7H,8-9,17H2
InChIKeyIFUBHAOLFGZQJQ-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.34
Rot. Bonds4

About [3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine

[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine (PubChem CID 107118860) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is [3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
PubChem CID107118860
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
SMILESNCc1cccc(CSc2ccc(Br)cc2)c1F
InChIInChI=1S/C14H13BrFNS/c15-12-4-6-13(7-5-12)18-9-11-3-1-2-10(8-17)14(11)16/h1-7H,8-9,17H2
InChIKeyIFUBHAOLFGZQJQ-UHFFFAOYSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-fluoro-3-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 107118884
[2-fluoro-3-[(3-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 107118906
[3-(aminomethyl)-5-bromo-2-fluorophenyl]methanamine
CID 53474963
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
2-fluoro-3-(phenylsulfanylmethyl)aniline
CID 107349748
3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline
CID 107349747
[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118876
2-[(4-bromophenyl)sulfanylmethyl]benzonitrile
CID 43235889
2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline
CID 107349838
[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118927
[2-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 107118915
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine?
The IUPAC name of [3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine (CID 107118860) is [3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine.
What is the SMILES notation for [3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine?
The canonical SMILES for [3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine is NCc1cccc(CSc2ccc(Br)cc2)c1F.
What is the InChIKey of [3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine?
The InChIKey is IFUBHAOLFGZQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c15-12-4-6-13(7-5-12)18-9-11-3-1-2-10(8-17)14(11)16/h1-7H,8-9,17H2.
What are the key properties of [3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine?
[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine has a molecular weight of 326.23 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine is sourced from PubChem (CID 107118860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).