3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride

C7H7Cl2F2NS — CID 47003135

IUPAC3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride
SMILESCl.Nc1cccc(Cl)c1SC(F)F
InChIInChI=1S/C7H6ClF2NS.ClH/c8-4-2-1-3-5(11)6(4)12-7(9)10;/h1-3,7H,11H2;1H
InChIKeyKCUUYQZKCXAJRA-UHFFFAOYSA-N
MW246.11 g/mol
LogP3.66
Rot. Bonds2

About 3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride

3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride (PubChem CID 47003135) has the molecular formula C7H7Cl2F2NS and a molecular weight of 246.11 g/mol. Its IUPAC name is 3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride
PubChem CID47003135
Molecular FormulaC7H7Cl2F2NS
Molecular Weight246.11 g/mol
Exact Mass244.96
IUPAC Name3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride
SMILESCl.Nc1cccc(Cl)c1SC(F)F
InChIInChI=1S/C7H6ClF2NS.ClH/c8-4-2-1-3-5(11)6(4)12-7(9)10;/h1-3,7H,11H2;1H
InChIKeyKCUUYQZKCXAJRA-UHFFFAOYSA-N
XLogP3.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 53.66
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 3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride?
The IUPAC name of 3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride (CID 47003135) is 3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride.
What is the SMILES notation for 3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride?
The canonical SMILES for 3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride is Cl.Nc1cccc(Cl)c1SC(F)F.
What is the InChIKey of 3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride?
The InChIKey is KCUUYQZKCXAJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF2NS.ClH/c8-4-2-1-3-5(11)6(4)12-7(9)10;/h1-3,7H,11H2;1H.
What are the key properties of 3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride?
3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride has a molecular weight of 246.11 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(difluoromethylsulfanyl)aniline;hydrochloride is sourced from PubChem (CID 47003135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).