4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline

C13H10ClF2NS — CID 63735346

IUPAC4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline
SMILESNc1ccc(Sc2ccc(Cl)cc2)c(C(F)F)c1
InChIInChI=1S/C13H10ClF2NS/c14-8-1-4-10(5-2-8)18-12-6-3-9(17)7-11(12)13(15)16/h1-7,13H,17H2
InChIKeyMYGNMWDJDQITQE-UHFFFAOYSA-N
MW285.75 g/mol
LogP5.01
Rot. Bonds3

About 4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline

4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline (PubChem CID 63735346) has the molecular formula C13H10ClF2NS and a molecular weight of 285.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline
PubChem CID63735346
Molecular FormulaC13H10ClF2NS
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline
SMILESNc1ccc(Sc2ccc(Cl)cc2)c(C(F)F)c1
InChIInChI=1S/C13H10ClF2NS/c14-8-1-4-10(5-2-8)18-12-6-3-9(17)7-11(12)13(15)16/h1-7,13H,17H2
InChIKeyMYGNMWDJDQITQE-UHFFFAOYSA-N
XLogP5.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.75
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline
CID 55229277
4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline
CID 114790191
3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline
CID 63734307
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
1-[5-amino-2-(4-chlorophenyl)sulfanylphenyl]ethanone
CID 91875788
3-(difluoromethyl)-4-(2-methylphenyl)sulfanylaniline
CID 63735518
3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779324
3-(4-chlorophenyl)sulfanylaniline
CID 60875382
4-(4-amino-2-chlorophenyl)sulfanylphenol
CID 91879703
4-(4-amino-2-fluorophenyl)sulfanylphenol
CID 91879702
4-(4-bromophenyl)sulfanyl-3-chloroaniline
CID 43345337
5-chloro-2-(4-chlorophenyl)sulfanylphenol
CID 21430256

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline (CID 63735346) is 4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline is Nc1ccc(Sc2ccc(Cl)cc2)c(C(F)F)c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline?
The InChIKey is MYGNMWDJDQITQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NS/c14-8-1-4-10(5-2-8)18-12-6-3-9(17)7-11(12)13(15)16/h1-7,13H,17H2.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline?
4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline has a molecular weight of 285.75 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline is sourced from PubChem (CID 63735346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).