2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine

C13H11ClF2N2S — CID 107525261

IUPAC2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine
SMILESNC(CSc1ncccc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C13H11ClF2N2S/c14-9-2-1-5-18-13(9)19-7-12(17)8-3-4-10(15)11(16)6-8/h1-6,12H,7,17H2
InChIKeySBWSWOVNQGSFCX-UHFFFAOYSA-N
MW300.76 g/mol
LogP3.81
Rot. Bonds4

About 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine

2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine (PubChem CID 107525261) has the molecular formula C13H11ClF2N2S and a molecular weight of 300.76 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine
PubChem CID107525261
Molecular FormulaC13H11ClF2N2S
Molecular Weight300.76 g/mol
Exact Mass300.03
IUPAC Name2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine
SMILESNC(CSc1ncccc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C13H11ClF2N2S/c14-9-2-1-5-18-13(9)19-7-12(17)8-3-4-10(15)11(16)6-8/h1-6,12H,7,17H2
InChIKeySBWSWOVNQGSFCX-UHFFFAOYSA-N
XLogP3.81
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine (CID 107525261) is 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine is NC(CSc1ncccc1Cl)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine?
The InChIKey is SBWSWOVNQGSFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2S/c14-9-2-1-5-18-13(9)19-7-12(17)8-3-4-10(15)11(16)6-8/h1-6,12H,7,17H2.
What are the key properties of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine?
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine has a molecular weight of 300.76 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine is sourced from PubChem (CID 107525261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).