2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine

C13H13F2NOS — CID 62577367

IUPAC2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine
SMILESFc1ccc(SCCNCc2ccoc2)cc1F
InChIInChI=1S/C13H13F2NOS/c14-12-2-1-11(7-13(12)15)18-6-4-16-8-10-3-5-17-9-10/h1-3,5,7,9,16H,4,6,8H2
InChIKeyCGMZKMQWDGALLA-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.44
Rot. Bonds6

About 2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine

2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine (PubChem CID 62577367) has the molecular formula C13H13F2NOS and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine
PubChem CID62577367
Molecular FormulaC13H13F2NOS
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine
SMILESFc1ccc(SCCNCc2ccoc2)cc1F
InChIInChI=1S/C13H13F2NOS/c14-12-2-1-11(7-13(12)15)18-6-4-16-8-10-3-5-17-9-10/h1-3,5,7,9,16H,4,6,8H2
InChIKeyCGMZKMQWDGALLA-UHFFFAOYSA-N
XLogP3.44
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine (CID 62577367) is 2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine is Fc1ccc(SCCNCc2ccoc2)cc1F.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine?
The InChIKey is CGMZKMQWDGALLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NOS/c14-12-2-1-11(7-13(12)15)18-6-4-16-8-10-3-5-17-9-10/h1-3,5,7,9,16H,4,6,8H2.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine?
2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine has a molecular weight of 269.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine is sourced from PubChem (CID 62577367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).