(1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine

C14H13BrFNS — CID 55184086

IUPAC(1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1c(F)cccc1Sc1ccc(Br)cc1
InChIInChI=1S/C14H13BrFNS/c1-9(17)14-12(16)3-2-4-13(14)18-11-7-5-10(15)6-8-11/h2-9H,17H2,1H3/t9-/m1/s1
InChIKeyZQPQKKIATAFUHG-SECBINFHSA-N
MW326.23 g/mol
LogP4.76
Rot. Bonds3

About (1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine

(1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine (PubChem CID 55184086) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is (1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine
PubChem CID55184086
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name(1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1c(F)cccc1Sc1ccc(Br)cc1
InChIInChI=1S/C14H13BrFNS/c1-9(17)14-12(16)3-2-4-13(14)18-11-7-5-10(15)6-8-11/h2-9H,17H2,1H3/t9-/m1/s1
InChIKeyZQPQKKIATAFUHG-SECBINFHSA-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

2-(4-bromophenyl)sulfanyl-6-fluoroaniline
CID 60788721
(1S)-1-[2-fluoro-6-(3-methylphenyl)sulfanylphenyl]ethanamine
CID 78938825
(1S)-1-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 78938952
(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370337
1-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 43345496
1-[2-fluoro-6-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63812916
1-(2-cyclohexylsulfanyl-6-fluorophenyl)ethanamine
CID 60886597
1-(2-cyclopentylsulfanyl-6-fluorophenyl)ethanamine
CID 63114882
1-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]ethanamine
CID 43345405
(1S)-1-[2-fluoro-6-(4-propan-2-ylphenyl)sulfanylphenyl]ethanol
CID 78952014
(1R)-1-(2-cyclohexylsulfanyl-6-fluorophenyl)ethanamine
CID 63370324
1-(2-fluoro-6-propylsulfanylphenyl)ethanamine
CID 43189262

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine?
The IUPAC name of (1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine (CID 55184086) is (1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine is C[C@@H](N)c1c(F)cccc1Sc1ccc(Br)cc1.
What is the InChIKey of (1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine?
The InChIKey is ZQPQKKIATAFUHG-SECBINFHSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-9(17)14-12(16)3-2-4-13(14)18-11-7-5-10(15)6-8-11/h2-9H,17H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine?
(1R)-1-[2-(4-bromophenyl)sulfanyl-6-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 (1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine is sourced from PubChem (CID 55184086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).