5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline

C13H10ClF2NOS — CID 114935211

IUPAC5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
SMILESNc1cc(Cl)ccc1S(=O)Cc1c(F)cccc1F
InChIInChI=1S/C13H10ClF2NOS/c14-8-4-5-13(12(17)6-8)19(18)7-9-10(15)2-1-3-11(9)16/h1-6H,7,17H2
InChIKeyKZRDHZBIOUIWIW-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.51
Rot. Bonds3

About 5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline

5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline (PubChem CID 114935211) has the molecular formula C13H10ClF2NOS and a molecular weight of 301.75 g/mol. Its IUPAC name is 5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
PubChem CID114935211
Molecular FormulaC13H10ClF2NOS
Molecular Weight301.75 g/mol
Exact Mass301.01
IUPAC Name5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
SMILESNc1cc(Cl)ccc1S(=O)Cc1c(F)cccc1F
InChIInChI=1S/C13H10ClF2NOS/c14-8-4-5-13(12(17)6-8)19(18)7-9-10(15)2-1-3-11(9)16/h1-6H,7,17H2
InChIKeyKZRDHZBIOUIWIW-UHFFFAOYSA-N
XLogP3.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.51
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

2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330990
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 107889453
3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 55201728
5-chloro-2-(2,2-difluoroethylsulfinyl)aniline
CID 81175816
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655098
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
5-chloro-2-propylsulfinylaniline
CID 81175936
5-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81175576
5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline
CID 81176075

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline (CID 114935211) is 5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline is Nc1cc(Cl)ccc1S(=O)Cc1c(F)cccc1F.
What is the InChIKey of 5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline?
The InChIKey is KZRDHZBIOUIWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NOS/c14-8-4-5-13(12(17)6-8)19(18)7-9-10(15)2-1-3-11(9)16/h1-6H,7,17H2.
What are the key properties of 5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline?
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline has a molecular weight of 301.75 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 114935211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).