1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane

C13H21F3N2O2S — CID 143170464

IUPAC1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane
SMILESCC.CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NCC
InChIInChI=1S/C11H15F3N2O2S.C2H6/c1-3-15-9-6-5-8(7-10(9)16-4-2)19(17,18)11(12,13)14;1-2/h5-7,15-16H,3-4H2,1-2H3;1-2H3
InChIKeyITDRXUYIHYCHMV-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.87
Rot. Bonds5

About 1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane

1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane (PubChem CID 143170464) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane.

Molecular Properties

Compound Name1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane
PubChem CID143170464
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC Name1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane
SMILESCC.CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NCC
InChIInChI=1S/C11H15F3N2O2S.C2H6/c1-3-15-9-6-5-8(7-10(9)16-4-2)19(17,18)11(12,13)14;1-2/h5-7,15-16H,3-4H2,1-2H3;1-2H3
InChIKeyITDRXUYIHYCHMV-UHFFFAOYSA-N
XLogP3.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane?
The IUPAC name of 1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane (CID 143170464) is 1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane.
What is the SMILES notation for 1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane?
The canonical SMILES for 1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane is CC.CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NCC.
What is the InChIKey of 1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane?
The InChIKey is ITDRXUYIHYCHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S.C2H6/c1-3-15-9-6-5-8(7-10(9)16-4-2)19(17,18)11(12,13)14;1-2/h5-7,15-16H,3-4H2,1-2H3;1-2H3.
What are the key properties of 1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane?
1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane has a molecular weight of 326.38 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-diethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine;ethane is sourced from PubChem (CID 143170464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).