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

C14H13BrFNS — CID 63370337

IUPAC(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C14H13BrFNS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-9H,17H2,1H3/t9-/m1/s1
InChIKeyLBSQJWTWKZHFSW-SECBINFHSA-N
MW326.23 g/mol
LogP4.76
Rot. Bonds3

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

(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine (PubChem CID 63370337) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is (1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
PubChem CID63370337
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C14H13BrFNS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-9H,17H2,1H3/t9-/m1/s1
InChIKeyLBSQJWTWKZHFSW-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

4-bromo-N-[1-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 42913022
1-(4-Fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine
CID 10108242
1-[4-(4-Fluorophenyl)sulfanylphenyl]ethanamine
CID 43189309
4-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7937746
4-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7937747
1-[2-(4-bromo-2-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 10359881
(1R)-1-(4-tert-butylsulfanyl-3-fluorophenyl)ethanamine
CID 28417643
(1S)-1-(4-tert-butylsulfanyl-3-fluorophenyl)ethanamine
CID 28417645
(1R)-1-(3-fluoro-4-phenylsulfanylphenyl)ethanamine
CID 28417693
(1S)-1-(3-fluoro-4-phenylsulfanylphenyl)ethanamine
CID 28417695
(1R)-1-(5-fluoro-2-phenylsulfanylphenyl)ethanamine
CID 28417697
(1S)-1-(5-fluoro-2-phenylsulfanylphenyl)ethanamine
CID 28417699

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine?
The IUPAC name of (1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine (CID 63370337) is (1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine?
The canonical SMILES for (1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine is C[C@@H](N)c1ccc(Sc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of (1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine?
The InChIKey is LBSQJWTWKZHFSW-SECBINFHSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-9H,17H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine?
(1R)-1-[4-(4-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 (1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine is sourced from PubChem (CID 63370337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).