4-(trifluoromethylsulfonyl)benzene-1,2-diamine

C7H7F3N2O2S — CID 2063462

IUPAC4-(trifluoromethylsulfonyl)benzene-1,2-diamine
SMILESNc1ccc(S(=O)(=O)C(F)(F)F)cc1N
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)15(13,14)4-1-2-5(11)6(12)3-4/h1-3H,11-12H2
InChIKeyXHTLLPJFZIYMHD-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.14
Rot. Bonds1

About 4-(trifluoromethylsulfonyl)benzene-1,2-diamine

4-(trifluoromethylsulfonyl)benzene-1,2-diamine (PubChem CID 2063462) has the molecular formula C7H7F3N2O2S and a molecular weight of 240.21 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyl)benzene-1,2-diamine
PubChem CID2063462
Molecular FormulaC7H7F3N2O2S
Molecular Weight240.21 g/mol
Exact Mass240.02
IUPAC Name4-(trifluoromethylsulfonyl)benzene-1,2-diamine
SMILESNc1ccc(S(=O)(=O)C(F)(F)F)cc1N
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)15(13,14)4-1-2-5(11)6(12)3-4/h1-3H,11-12H2
InChIKeyXHTLLPJFZIYMHD-UHFFFAOYSA-N
XLogP1.14
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
The IUPAC name of 4-(trifluoromethylsulfonyl)benzene-1,2-diamine (CID 2063462) is 4-(trifluoromethylsulfonyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
The canonical SMILES for 4-(trifluoromethylsulfonyl)benzene-1,2-diamine is Nc1ccc(S(=O)(=O)C(F)(F)F)cc1N.
What is the InChIKey of 4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
The InChIKey is XHTLLPJFZIYMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S/c8-7(9,10)15(13,14)4-1-2-5(11)6(12)3-4/h1-3H,11-12H2.
What are the key properties of 4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
4-(trifluoromethylsulfonyl)benzene-1,2-diamine has a molecular weight of 240.21 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyl)benzene-1,2-diamine is sourced from PubChem (CID 2063462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).