[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine

C15H15F2NOS — CID 43529904

IUPAC[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine
SMILESNCc1ccc(OCCSc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H15F2NOS/c16-14-6-5-13(9-15(14)17)20-8-7-19-12-3-1-11(10-18)2-4-12/h1-6,9H,7-8,10,18H2
InChIKeyIGKDFAYNQCPMAF-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.59
Rot. Bonds6

About [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine

[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine (PubChem CID 43529904) has the molecular formula C15H15F2NOS and a molecular weight of 295.35 g/mol. Its IUPAC name is [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine
PubChem CID43529904
Molecular FormulaC15H15F2NOS
Molecular Weight295.35 g/mol
Exact Mass295.08
IUPAC Name[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine
SMILESNCc1ccc(OCCSc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H15F2NOS/c16-14-6-5-13(9-15(14)17)20-8-7-19-12-3-1-11(10-18)2-4-12/h1-6,9H,7-8,10,18H2
InChIKeyIGKDFAYNQCPMAF-UHFFFAOYSA-N
XLogP3.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366417
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816
[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
CID 62804971
3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 79134561
[4-[3-(3-fluoro-4-methylphenoxy)propoxy]phenyl]methanamine
CID 107168782
[4-[2-(5-bromo-2-fluorophenoxy)ethoxy]phenyl]methanamine
CID 114671943
[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529926
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
[4-[2-(3-fluorophenoxy)ethoxy]phenyl]methanamine
CID 43254110
[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 20992565
1-[4-(aminomethyl)phenyl]-2-(3,4-difluorophenoxy)ethanol
CID 43554706

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine?
The IUPAC name of [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine (CID 43529904) is [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine.
What is the SMILES notation for [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine?
The canonical SMILES for [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine is NCc1ccc(OCCSc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine?
The InChIKey is IGKDFAYNQCPMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NOS/c16-14-6-5-13(9-15(14)17)20-8-7-19-12-3-1-11(10-18)2-4-12/h1-6,9H,7-8,10,18H2.
What are the key properties of [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine?
[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine has a molecular weight of 295.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine is sourced from PubChem (CID 43529904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).