3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C10H12F4N2O2S — CID 115421301

IUPAC3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC(F)(F)F)cc(N)c1F
InChIInChI=1S/C10H12F4N2O2S/c1-6-3-7(4-8(15)9(6)11)19(17,18)16(2)5-10(12,13)14/h3-4H,5,15H2,1-2H3
InChIKeyJBXWBLXDMVFARY-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.90
Rot. Bonds3

About 3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 115421301) has the molecular formula C10H12F4N2O2S and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID115421301
Molecular FormulaC10H12F4N2O2S
Molecular Weight300.28 g/mol
Exact Mass300.06
IUPAC Name3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC(F)(F)F)cc(N)c1F
InChIInChI=1S/C10H12F4N2O2S/c1-6-3-7(4-8(15)9(6)11)19(17,18)16(2)5-10(12,13)14/h3-4H,5,15H2,1-2H3
InChIKeyJBXWBLXDMVFARY-UHFFFAOYSA-N
XLogP1.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.90
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

2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
N-(3-amino-2,2-dimethylpropyl)-4-fluoro-N,3,5-trimethylbenzenesulfonamide;hydrochloride
CID 119991563
3-amino-4-fluoro-N,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 115421259
3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 115421234
3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 115421282
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 115421383
3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 115421252
3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 115421434
3-amino-4-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60893077
3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 115421355
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-ethylamino]acetamide
CID 103101040
3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515200

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 115421301) is 3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CC(F)(F)F)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is JBXWBLXDMVFARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2O2S/c1-6-3-7(4-8(15)9(6)11)19(17,18)16(2)5-10(12,13)14/h3-4H,5,15H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 300.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 115421301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).