4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline

C15H15F2NO2S — CID 61287414

IUPAC4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline
SMILESNc1ccc(OCCCS(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C15H15F2NO2S/c16-11-2-7-15(14(17)10-11)21(19)9-1-8-20-13-5-3-12(18)4-6-13/h2-7,10H,1,8-9,18H2
InChIKeyJCINCVNXZQUFCX-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.12
Rot. Bonds6

About 4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline

4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline (PubChem CID 61287414) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline.

Molecular Properties

Compound Name4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline
PubChem CID61287414
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline
SMILESNc1ccc(OCCCS(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C15H15F2NO2S/c16-11-2-7-15(14(17)10-11)21(19)9-1-8-20-13-5-3-12(18)4-6-13/h2-7,10H,1,8-9,18H2
InChIKeyJCINCVNXZQUFCX-UHFFFAOYSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.12
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-(2,4-difluorophenyl)sulfinylpropoxy]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-(2,4-difluorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81328224
4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline
CID 61288023
4-(3-ethoxypropylsulfinyl)-3-fluoroaniline
CID 81193036
5-(2,4-difluorophenyl)sulfinylpentan-2-amine
CID 64652840
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
5-amino-1-[2-(2,4-difluorophenyl)sulfinylethyl]pyridin-2-one
CID 61287000
[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
CID 81333382
4-(3-ethylsulfinylpropoxy)aniline
CID 61303630
6-(2,4-difluorophenyl)sulfinylhexan-3-one
CID 106808610
3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81192156
2-[3-(2-fluorophenyl)sulfinylpropoxy]aniline
CID 61302417
2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate
CID 84816964

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline?
The IUPAC name of 4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline (CID 61287414) is 4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline.
What is the SMILES notation for 4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline?
The canonical SMILES for 4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline is Nc1ccc(OCCCS(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline?
The InChIKey is JCINCVNXZQUFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c16-11-2-7-15(14(17)10-11)21(19)9-1-8-20-13-5-3-12(18)4-6-13/h2-7,10H,1,8-9,18H2.
What are the key properties of 4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline?
4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline has a molecular weight of 311.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline is sourced from PubChem (CID 61287414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).