2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline

C13H10ClF2NS — CID 114930416

IUPAC2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2c(F)cccc2F)cc1Cl
InChIInChI=1S/C13H10ClF2NS/c14-10-6-8(4-5-13(10)17)18-7-9-11(15)2-1-3-12(9)16/h1-6H,7,17H2
InChIKeyXIHISKWXSVNYDA-UHFFFAOYSA-N
MW285.75 g/mol
LogP4.49
Rot. Bonds3

About 2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline

2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline (PubChem CID 114930416) has the molecular formula C13H10ClF2NS and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
PubChem CID114930416
Molecular FormulaC13H10ClF2NS
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2c(F)cccc2F)cc1Cl
InChIInChI=1S/C13H10ClF2NS/c14-10-6-8(4-5-13(10)17)18-7-9-11(15)2-1-3-12(9)16/h1-6H,7,17H2
InChIKeyXIHISKWXSVNYDA-UHFFFAOYSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 54.49
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 2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline (CID 114930416) is 2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline is Nc1ccc(SCc2c(F)cccc2F)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline?
The InChIKey is XIHISKWXSVNYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NS/c14-10-6-8(4-5-13(10)17)18-7-9-11(15)2-1-3-12(9)16/h1-6H,7,17H2.
What are the key properties of 2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline?
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline has a molecular weight of 285.75 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 114930416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).