1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine

C14H13BrFNS — CID 55119530

IUPAC1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
SMILESCC(N)c1ccc(Sc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C14H13BrFNS/c1-9(17)10-5-6-14(13(16)7-10)18-12-4-2-3-11(15)8-12/h2-9H,17H2,1H3
InChIKeyYSWWQKQFLIMZTE-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.76
Rot. Bonds3

About 1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine

1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine (PubChem CID 55119530) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
PubChem CID55119530
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
SMILESCC(N)c1ccc(Sc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C14H13BrFNS/c1-9(17)10-5-6-14(13(16)7-10)18-12-4-2-3-11(15)8-12/h2-9H,17H2,1H3
InChIKeyYSWWQKQFLIMZTE-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

(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370337
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]propan-2-amine
CID 63818502
(1R)-1-(3-fluoro-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533664
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
(1S)-1-[4-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
CID 78992828
(1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
CID 78992845
1-[4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 43167568
1-(3-bromophenyl)ethanamine;ethane
CID 142874111
(1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 78938882
2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 63598097
(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 63370290
1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 62912787

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine?
The IUPAC name of 1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine (CID 55119530) is 1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine?
The canonical SMILES for 1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine is CC(N)c1ccc(Sc2cccc(Br)c2)c(F)c1.
What is the InChIKey of 1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine?
The InChIKey is YSWWQKQFLIMZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-9(17)10-5-6-14(13(16)7-10)18-12-4-2-3-11(15)8-12/h2-9H,17H2,1H3.
What are the key properties of 1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine?
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]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-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine is sourced from PubChem (CID 55119530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).