4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline

C9H12F3N3O2S — CID 114804619

IUPAC4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline
SMILESNc1ccc(CNS(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C9H12F3N3O2S/c10-9(11,12)6-15-18(16,17)14-5-7-1-3-8(13)4-2-7/h1-4,14-15H,5-6,13H2
InChIKeyJKAPESLOUGQTCK-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.76
Rot. Bonds5

About 4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline

4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline (PubChem CID 114804619) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline.

Molecular Properties

Compound Name4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline
PubChem CID114804619
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline
SMILESNc1ccc(CNS(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C9H12F3N3O2S/c10-9(11,12)6-15-18(16,17)14-5-7-1-3-8(13)4-2-7/h1-4,14-15H,5-6,13H2
InChIKeyJKAPESLOUGQTCK-UHFFFAOYSA-N
XLogP0.76
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol
CID 114811778
4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 4962703
1-amino-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]benzene
CID 114804344
2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine
CID 114804202
1-amino-4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]benzene
CID 114804289
N-[(4-aminophenyl)methyl]-4-fluorobenzenesulfonamide
CID 39380215
2-chloro-3-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,3-diamine
CID 114270033
2,2-difluoro-N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine
CID 114811374
2,6-dimethyl-1-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,4-diamine
CID 114804848
4-amino-N-[(4-tert-butylphenyl)methyl]benzenesulfonamide
CID 9150177
4-(2,2,2-trifluoroethyl)aniline
CID 14836858
2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide
CID 114808277

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline?
The IUPAC name of 4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline (CID 114804619) is 4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline.
What is the SMILES notation for 4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline?
The canonical SMILES for 4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline is Nc1ccc(CNS(=O)(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline?
The InChIKey is JKAPESLOUGQTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c10-9(11,12)6-15-18(16,17)14-5-7-1-3-8(13)4-2-7/h1-4,14-15H,5-6,13H2.
What are the key properties of 4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline?
4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline has a molecular weight of 283.28 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline is sourced from PubChem (CID 114804619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).