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

C9H11F3N2O2S — CID 693633

IUPAC2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine
SMILESCCNc1cc(S(=O)(=O)C(F)(F)F)ccc1N
InChIInChI=1S/C9H11F3N2O2S/c1-2-14-8-5-6(3-4-7(8)13)17(15,16)9(10,11)12/h3-5,14H,2,13H2,1H3
InChIKeyVTEXVGQDUYFTHA-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.99
Rot. Bonds3

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

2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine (PubChem CID 693633) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine
PubChem CID693633
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine
SMILESCCNc1cc(S(=O)(=O)C(F)(F)F)ccc1N
InChIInChI=1S/C9H11F3N2O2S/c1-2-14-8-5-6(3-4-7(8)13)17(15,16)9(10,11)12/h3-5,14H,2,13H2,1H3
InChIKeyVTEXVGQDUYFTHA-UHFFFAOYSA-N
XLogP1.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.99
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 2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
The IUPAC name of 2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine (CID 693633) is 2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine is CCNc1cc(S(=O)(=O)C(F)(F)F)ccc1N.
What is the InChIKey of 2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
The InChIKey is VTEXVGQDUYFTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-2-14-8-5-6(3-4-7(8)13)17(15,16)9(10,11)12/h3-5,14H,2,13H2,1H3.
What are the key properties of 2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine has a molecular weight of 268.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine is sourced from PubChem (CID 693633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).