4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline

C8H8F3NOS — CID 81190420

IUPAC4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline
SMILESNc1ccc(S(=O)CC(F)F)cc1F
InChIInChI=1S/C8H8F3NOS/c9-6-3-5(1-2-7(6)12)14(13)4-8(10)11/h1-3,8H,4,12H2
InChIKeyMMVBIFCUCNVUTD-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.78
Rot. Bonds3

About 4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline

4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline (PubChem CID 81190420) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline
PubChem CID81190420
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline
SMILESNc1ccc(S(=O)CC(F)F)cc1F
InChIInChI=1S/C8H8F3NOS/c9-6-3-5(1-2-7(6)12)14(13)4-8(10)11/h1-3,8H,4,12H2
InChIKeyMMVBIFCUCNVUTD-UHFFFAOYSA-N
XLogP1.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.78
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

4-(difluoromethylsulfinyl)-2-fluoroaniline
CID 81190328
2-fluoro-4-(methoxymethylsulfinyl)aniline
CID 81191003
2-fluoro-4-pentylsulfinylaniline
CID 81190922
2-fluoro-4-(trifluoromethylsulfinyl)aniline
CID 81190240
4-amino-3-fluorobenzenesulfinic acid
CID 57017127
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
3-(4-amino-3-fluorophenyl)sulfinyl-N,N-dimethylpropanamide
CID 81190997
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
2-fluoro-4-(4-phenylbutylsulfinyl)aniline
CID 114335094
5-chloro-2-(2,2-difluoroethylsulfinyl)aniline
CID 81175816
2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline
CID 82882069

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline?
The IUPAC name of 4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline (CID 81190420) is 4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline.
What is the SMILES notation for 4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline?
The canonical SMILES for 4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline is Nc1ccc(S(=O)CC(F)F)cc1F.
What is the InChIKey of 4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline?
The InChIKey is MMVBIFCUCNVUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c9-6-3-5(1-2-7(6)12)14(13)4-8(10)11/h1-3,8H,4,12H2.
What are the key properties of 4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline?
4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline has a molecular weight of 223.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline is sourced from PubChem (CID 81190420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).