1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine

C16H17ClFNOS — CID 66146633

IUPAC1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine
SMILESCOc1ccc(CC(N)CSc2cccc(Cl)c2)cc1F
InChIInChI=1S/C16H17ClFNOS/c1-20-16-6-5-11(8-15(16)18)7-13(19)10-21-14-4-2-3-12(17)9-14/h2-6,8-9,13H,7,10,19H2,1H3
InChIKeyIUWJUFBLKNITSM-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.15
Rot. Bonds6

About 1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine

1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine (PubChem CID 66146633) has the molecular formula C16H17ClFNOS and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine
PubChem CID66146633
Molecular FormulaC16H17ClFNOS
Molecular Weight325.84 g/mol
Exact Mass325.07
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine
SMILESCOc1ccc(CC(N)CSc2cccc(Cl)c2)cc1F
InChIInChI=1S/C16H17ClFNOS/c1-20-16-6-5-11(8-15(16)18)7-13(19)10-21-14-4-2-3-12(17)9-14/h2-6,8-9,13H,7,10,19H2,1H3
InChIKeyIUWJUFBLKNITSM-UHFFFAOYSA-N
XLogP4.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine (CID 66146633) is 1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine is COc1ccc(CC(N)CSc2cccc(Cl)c2)cc1F.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine?
The InChIKey is IUWJUFBLKNITSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNOS/c1-20-16-6-5-11(8-15(16)18)7-13(19)10-21-14-4-2-3-12(17)9-14/h2-6,8-9,13H,7,10,19H2,1H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine?
1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine has a molecular weight of 325.84 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine is sourced from PubChem (CID 66146633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).