4-(difluoromethylsulfonyl)aniline

C7H7F2NO2S — CID 825467

IUPAC4-(difluoromethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C7H7F2NO2S/c8-7(9)13(11,12)6-3-1-5(10)2-4-6/h1-4,7H,10H2
InChIKeyOHQOPPCSAGDCDO-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.27
Rot. Bonds2

About 4-(difluoromethylsulfonyl)aniline

4-(difluoromethylsulfonyl)aniline (PubChem CID 825467) has the molecular formula C7H7F2NO2S and a molecular weight of 207.20 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)aniline
PubChem CID825467
Molecular FormulaC7H7F2NO2S
Molecular Weight207.20 g/mol
Exact Mass207.02
IUPAC Name4-(difluoromethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C7H7F2NO2S/c8-7(9)13(11,12)6-3-1-5(10)2-4-6/h1-4,7H,10H2
InChIKeyOHQOPPCSAGDCDO-UHFFFAOYSA-N
XLogP1.27
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-aminobenzenesulfonamide;fluoroform
CID 121362415
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
O-[4-(difluoromethylsulfonyl)phenyl]hydroxylamine
CID 79421360
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
3-(difluoromethylsulfonyl)aniline
CID 102538435
4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine
CID 61014087
bismuth tris(4-aminobenzenesulfonate)
CID 71654472
4-(4-aminophenyl)benzenesulfonyl fluoride
CID 4195301
3-[4-(difluoromethylsulfonyl)phenyl]butan-2-amine
CID 63198079
2-chloro-5-(difluoromethylsulfonyl)aniline
CID 825468
CID 162598602
CID 162598602
4-(difluoromethylsulfonyl)benzohydrazide
CID 703325

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)aniline (CID 825467) is 4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)aniline?
The InChIKey is OHQOPPCSAGDCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2S/c8-7(9)13(11,12)6-3-1-5(10)2-4-6/h1-4,7H,10H2.
What are the key properties of 4-(difluoromethylsulfonyl)aniline?
4-(difluoromethylsulfonyl)aniline has a molecular weight of 207.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 825467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).