4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline

C15H15F2NOS — CID 43366417

IUPAC4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
SMILESNc1ccc(OCCCSc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H15F2NOS/c16-14-7-6-13(10-15(14)17)20-9-1-8-19-12-4-2-11(18)3-5-12/h2-7,10H,1,8-9,18H2
InChIKeyYKIGRLQIFBEPTQ-UHFFFAOYSA-N
MW295.35 g/mol
LogP4.11
Rot. Bonds6

About 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline

4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline (PubChem CID 43366417) has the molecular formula C15H15F2NOS and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
PubChem CID43366417
Molecular FormulaC15H15F2NOS
Molecular Weight295.35 g/mol
Exact Mass295.08
IUPAC Name4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
SMILESNc1ccc(OCCCSc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H15F2NOS/c16-14-7-6-13(10-15(14)17)20-9-1-8-19-12-4-2-11(18)3-5-12/h2-7,10H,1,8-9,18H2
InChIKeyYKIGRLQIFBEPTQ-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline 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-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529904
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline
CID 62304959
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952
3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
CID 61385791
4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
CID 63648995
5-(3,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615787
4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
CID 79528813
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline?
The IUPAC name of 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline (CID 43366417) is 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline is Nc1ccc(OCCCSc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline?
The InChIKey is YKIGRLQIFBEPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NOS/c16-14-7-6-13(10-15(14)17)20-9-1-8-19-12-4-2-11(18)3-5-12/h2-7,10H,1,8-9,18H2.
What are the key properties of 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline?
4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline has a molecular weight of 295.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline is sourced from PubChem (CID 43366417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).