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

C14H13BrFNS — CID 63370290

IUPAC(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
SMILESC[C@H](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/t9-/m0/s1
InChIKeyQFHWZSIZUOGCPU-VIFPVBQESA-N
MW326.23 g/mol
LogP4.76
Rot. Bonds3

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

(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine (PubChem CID 63370290) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
PubChem CID63370290
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
SMILESC[C@H](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/t9-/m0/s1
InChIKeyQFHWZSIZUOGCPU-VIFPVBQESA-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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine (CID 63370290) is (1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine is C[C@H](N)c1ccc(Sc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine?
The InChIKey is QFHWZSIZUOGCPU-VIFPVBQESA-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/t9-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine?
(1S)-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 (1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 63370290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).