3-(difluoromethylsulfonyl)aniline

C7H7F2NO2S — CID 102538435

IUPAC3-(difluoromethylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)C(F)F)c1
InChIInChI=1S/C7H7F2NO2S/c8-7(9)13(11,12)6-3-1-2-5(10)4-6/h1-4,7H,10H2
InChIKeyFCOOMKBBMQXONN-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.27
Rot. Bonds2

About 3-(difluoromethylsulfonyl)aniline

3-(difluoromethylsulfonyl)aniline (PubChem CID 102538435) has the molecular formula C7H7F2NO2S and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name3-(difluoromethylsulfonyl)aniline
PubChem CID102538435
Molecular FormulaC7H7F2NO2S
Molecular Weight207.20 g/mol
Exact Mass207.02
IUPAC Name3-(difluoromethylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)C(F)F)c1
InChIInChI=1S/C7H7F2NO2S/c8-7(9)13(11,12)6-3-1-2-5(10)4-6/h1-4,7H,10H2
InChIKeyFCOOMKBBMQXONN-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

1-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
potassium 3-aminobenzenesulfonate
CID 23716245
4-(difluoromethylsulfonyl)aniline
CID 825467
3-(2-fluoropropylsulfonyl)aniline
CID 84682679
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-(difluoromethylsulfonyl)benzenesulfinic acid
CID 165455555
3-[2-(3-aminophenyl)sulfonylphenyl]sulfonylaniline
CID 142730592
2-chloro-5-(difluoromethylsulfonyl)aniline
CID 825468
sodium;3-aminobenzenesulfonate;azete
CID 88639402
4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride
CID 19389409
3-amino-N-[3-(difluoromethylsulfonyl)phenyl]propanamide
CID 119315938

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfonyl)aniline?
The IUPAC name of 3-(difluoromethylsulfonyl)aniline (CID 102538435) is 3-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for 3-(difluoromethylsulfonyl)aniline?
The canonical SMILES for 3-(difluoromethylsulfonyl)aniline is Nc1cccc(S(=O)(=O)C(F)F)c1.
What is the InChIKey of 3-(difluoromethylsulfonyl)aniline?
The InChIKey is FCOOMKBBMQXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2S/c8-7(9)13(11,12)6-3-1-2-5(10)4-6/h1-4,7H,10H2.
What are the key properties of 3-(difluoromethylsulfonyl)aniline?
3-(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 3-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 102538435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).