1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine

C14H13BrFNS — CID 62912787

IUPAC1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
SMILESCC(N)c1ccc(Sc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C14H13BrFNS/c1-9(17)10-2-7-14(13(15)8-10)18-12-5-3-11(16)4-6-12/h2-9H,17H2,1H3
InChIKeyQFHWZSIZUOGCPU-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.76
Rot. Bonds3

About 1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine

1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine (PubChem CID 62912787) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
PubChem CID62912787
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
SMILESCC(N)c1ccc(Sc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C14H13BrFNS/c1-9(17)10-2-7-14(13(15)8-10)18-12-5-3-11(16)4-6-12/h2-9H,17H2,1H3
InChIKeyQFHWZSIZUOGCPU-UHFFFAOYSA-N
XLogP4.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 63370290
(1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533938
(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370337
1-[4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 43167568
(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478530
1-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 43189308
1-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]ethanamine
CID 43345405
(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine
CID 107780579
(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine
CID 63380539
1-[3-bromo-4-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63814435
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine (CID 62912787) is 1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine is CC(N)c1ccc(Sc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine?
The InChIKey is QFHWZSIZUOGCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-9(17)10-2-7-14(13(15)8-10)18-12-5-3-11(16)4-6-12/h2-9H,17H2,1H3.
What are the key properties of 1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine?
1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine has a molecular weight of 326.23 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 62912787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).