4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline

C15H15ClFNOS — CID 79528813

IUPAC4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCCCOc1ccc(F)cc1
InChIInChI=1S/C15H15ClFNOS/c16-11-2-7-14(18)15(10-11)20-9-1-8-19-13-5-3-12(17)4-6-13/h2-7,10H,1,8-9,18H2
InChIKeyRQTSVHJAZQKSTN-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.62
Rot. Bonds6

About 4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline

4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline (PubChem CID 79528813) has the molecular formula C15H15ClFNOS and a molecular weight of 311.81 g/mol. Its IUPAC name is 4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
PubChem CID79528813
Molecular FormulaC15H15ClFNOS
Molecular Weight311.81 g/mol
Exact Mass311.05
IUPAC Name4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCCCOc1ccc(F)cc1
InChIInChI=1S/C15H15ClFNOS/c16-11-2-7-14(18)15(10-11)20-9-1-8-19-13-5-3-12(17)4-6-13/h2-7,10H,1,8-9,18H2
InChIKeyRQTSVHJAZQKSTN-UHFFFAOYSA-N
XLogP4.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline
CID 79525145
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
4-chloro-2-(3-methoxypropylsulfanyl)aniline
CID 79527904
4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 79527953
4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
CID 79144279
4-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874
6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
CID 107704002
4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
CID 43366280
2-[3-(2,5-difluorophenyl)sulfanylpropoxy]aniline
CID 43518988
4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366417

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline (CID 79528813) is 4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline is Nc1ccc(Cl)cc1SCCCOc1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline?
The InChIKey is RQTSVHJAZQKSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNOS/c16-11-2-7-14(18)15(10-11)20-9-1-8-19-13-5-3-12(17)4-6-13/h2-7,10H,1,8-9,18H2.
What are the key properties of 4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline?
4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline has a molecular weight of 311.81 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline is sourced from PubChem (CID 79528813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).