4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine

C9H12F2N2O2S — CID 21204943

IUPAC4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine
SMILESCCNc1ccc(S(=O)(=O)C(F)F)cc1N
InChIInChI=1S/C9H12F2N2O2S/c1-2-13-8-4-3-6(5-7(8)12)16(14,15)9(10)11/h3-5,9,13H,2,12H2,1H3
InChIKeyIQODVBKYKUMBNJ-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.70
Rot. Bonds4

About 4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine

4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine (PubChem CID 21204943) has the molecular formula C9H12F2N2O2S and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine
PubChem CID21204943
Molecular FormulaC9H12F2N2O2S
Molecular Weight250.27 g/mol
Exact Mass250.06
IUPAC Name4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine
SMILESCCNc1ccc(S(=O)(=O)C(F)F)cc1N
InChIInChI=1S/C9H12F2N2O2S/c1-2-13-8-4-3-6(5-7(8)12)16(14,15)9(10)11/h3-5,9,13H,2,12H2,1H3
InChIKeyIQODVBKYKUMBNJ-UHFFFAOYSA-N
XLogP1.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.70
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-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine?
The IUPAC name of 4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine (CID 21204943) is 4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine?
The canonical SMILES for 4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine is CCNc1ccc(S(=O)(=O)C(F)F)cc1N.
What is the InChIKey of 4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine?
The InChIKey is IQODVBKYKUMBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2S/c1-2-13-8-4-3-6(5-7(8)12)16(14,15)9(10)11/h3-5,9,13H,2,12H2,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine?
4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine has a molecular weight of 250.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-1-N-ethylbenzene-1,2-diamine is sourced from PubChem (CID 21204943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).