4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline

C14H12ClF2NS — CID 114790191

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline
SMILESNc1ccc(SCc2ccc(Cl)cc2)c(C(F)F)c1
InChIInChI=1S/C14H12ClF2NS/c15-10-3-1-9(2-4-10)8-19-13-6-5-11(18)7-12(13)14(16)17/h1-7,14H,8,18H2
InChIKeyHHTNJHKELZLQGB-UHFFFAOYSA-N
MW299.77 g/mol
LogP5.15
Rot. Bonds4

About 4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline

4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline (PubChem CID 114790191) has the molecular formula C14H12ClF2NS and a molecular weight of 299.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline
PubChem CID114790191
Molecular FormulaC14H12ClF2NS
Molecular Weight299.77 g/mol
Exact Mass299.03
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline
SMILESNc1ccc(SCc2ccc(Cl)cc2)c(C(F)F)c1
InChIInChI=1S/C14H12ClF2NS/c15-10-3-1-9(2-4-10)8-19-13-6-5-11(18)7-12(13)14(16)17/h1-7,14H,8,18H2
InChIKeyHHTNJHKELZLQGB-UHFFFAOYSA-N
XLogP5.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.77
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline (CID 114790191) is 4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline is Nc1ccc(SCc2ccc(Cl)cc2)c(C(F)F)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline?
The InChIKey is HHTNJHKELZLQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NS/c15-10-3-1-9(2-4-10)8-19-13-6-5-11(18)7-12(13)14(16)17/h1-7,14H,8,18H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline?
4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline has a molecular weight of 299.77 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline is sourced from PubChem (CID 114790191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).