N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline

C13H9ClF3NS — CID 142344717

IUPACN-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NSc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H9ClF3NS/c14-10-4-6-12(7-5-10)19-18-11-3-1-2-9(8-11)13(15,16)17/h1-8,18H
InChIKeyPTSBGWHJQXCIJU-UHFFFAOYSA-N
MW303.74 g/mol
LogP5.48
Rot. Bonds3

About N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline

N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline (PubChem CID 142344717) has the molecular formula C13H9ClF3NS and a molecular weight of 303.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline
PubChem CID142344717
Molecular FormulaC13H9ClF3NS
Molecular Weight303.74 g/mol
Exact Mass303.01
IUPAC NameN-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NSc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H9ClF3NS/c14-10-4-6-12(7-5-10)19-18-11-3-1-2-9(8-11)13(15,16)17/h1-8,18H
InChIKeyPTSBGWHJQXCIJU-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.74
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline (CID 142344717) is N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline is FC(F)(F)c1cccc(NSc2ccc(Cl)cc2)c1.
What is the InChIKey of N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline?
The InChIKey is PTSBGWHJQXCIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NS/c14-10-4-6-12(7-5-10)19-18-11-3-1-2-9(8-11)13(15,16)17/h1-8,18H.
What are the key properties of N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline?
N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline has a molecular weight of 303.74 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 142344717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).