5-chloro-2-(2,2-difluoroethylsulfinyl)aniline

C8H8ClF2NOS — CID 81175816

IUPAC5-chloro-2-(2,2-difluoroethylsulfinyl)aniline
SMILESNc1cc(Cl)ccc1S(=O)CC(F)F
InChIInChI=1S/C8H8ClF2NOS/c9-5-1-2-7(6(12)3-5)14(13)4-8(10)11/h1-3,8H,4,12H2
InChIKeyCXWKOHHWCXXRCF-UHFFFAOYSA-N
MW239.67 g/mol
LogP2.29
Rot. Bonds3

About 5-chloro-2-(2,2-difluoroethylsulfinyl)aniline

5-chloro-2-(2,2-difluoroethylsulfinyl)aniline (PubChem CID 81175816) has the molecular formula C8H8ClF2NOS and a molecular weight of 239.67 g/mol. Its IUPAC name is 5-chloro-2-(2,2-difluoroethylsulfinyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(2,2-difluoroethylsulfinyl)aniline
PubChem CID81175816
Molecular FormulaC8H8ClF2NOS
Molecular Weight239.67 g/mol
Exact Mass239.00
IUPAC Name5-chloro-2-(2,2-difluoroethylsulfinyl)aniline
SMILESNc1cc(Cl)ccc1S(=O)CC(F)F
InChIInChI=1S/C8H8ClF2NOS/c9-5-1-2-7(6(12)3-5)14(13)4-8(10)11/h1-3,8H,4,12H2
InChIKeyCXWKOHHWCXXRCF-UHFFFAOYSA-N
XLogP2.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.67
LogP ≤ 52.29
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

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CID 81175936
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
2-(2-amino-4-chlorophenyl)sulfinyl-5-chloroaniline
CID 21272515
2-(2-amino-4-chlorophenyl)sulfinylacetamide
CID 81176063
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
CID 81175460
5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline
CID 81175330
5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 107889453
5-chloro-2-heptylsulfinylaniline
CID 81175948
5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline
CID 81175813
4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline
CID 81190420
2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide
CID 81174970

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,2-difluoroethylsulfinyl)aniline?
The IUPAC name of 5-chloro-2-(2,2-difluoroethylsulfinyl)aniline (CID 81175816) is 5-chloro-2-(2,2-difluoroethylsulfinyl)aniline.
What is the SMILES notation for 5-chloro-2-(2,2-difluoroethylsulfinyl)aniline?
The canonical SMILES for 5-chloro-2-(2,2-difluoroethylsulfinyl)aniline is Nc1cc(Cl)ccc1S(=O)CC(F)F.
What is the InChIKey of 5-chloro-2-(2,2-difluoroethylsulfinyl)aniline?
The InChIKey is CXWKOHHWCXXRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NOS/c9-5-1-2-7(6(12)3-5)14(13)4-8(10)11/h1-3,8H,4,12H2.
What are the key properties of 5-chloro-2-(2,2-difluoroethylsulfinyl)aniline?
5-chloro-2-(2,2-difluoroethylsulfinyl)aniline has a molecular weight of 239.67 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,2-difluoroethylsulfinyl)aniline is sourced from PubChem (CID 81175816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).