[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine

C14H13BrFNS — CID 113384694

IUPAC[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
SMILESNCc1ccc(SCc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C14H13BrFNS/c15-13-7-11(3-6-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-7H,8-9,17H2
InChIKeyCJVYVENRBXJTLU-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.34
Rot. Bonds4

About [4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine

[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine (PubChem CID 113384694) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is [4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
PubChem CID113384694
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
SMILESNCc1ccc(SCc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C14H13BrFNS/c15-13-7-11(3-6-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-7H,8-9,17H2
InChIKeyCJVYVENRBXJTLU-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

1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
CID 112736331
2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193761
2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
CID 63458750
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66353241
[4-[(3-chlorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384743
[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114859715
[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313151
N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66348477
2-bromo-4-[(2,5-dichlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193000
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
CID 82809947

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine?
The IUPAC name of [4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine (CID 113384694) is [4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine.
What is the SMILES notation for [4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine?
The canonical SMILES for [4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine is NCc1ccc(SCc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of [4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine?
The InChIKey is CJVYVENRBXJTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c15-13-7-11(3-6-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-7H,8-9,17H2.
What are the key properties of [4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine?
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]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 [4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine is sourced from PubChem (CID 113384694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).