2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine

C7H15F3N2O2S — CID 122651177

IUPAC2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine
SMILESCCS(=O)(=O)C(CNC)C(N)C(F)(F)F
InChIInChI=1S/C7H15F3N2O2S/c1-3-15(13,14)5(4-12-2)6(11)7(8,9)10/h5-6,12H,3-4,11H2,1-2H3
InChIKeyXGUAEAMAIQWIDH-UHFFFAOYSA-N
MW248.27 g/mol
LogP-0.10
Rot. Bonds5

About 2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine

2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine (PubChem CID 122651177) has the molecular formula C7H15F3N2O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine
PubChem CID122651177
Molecular FormulaC7H15F3N2O2S
Molecular Weight248.27 g/mol
Exact Mass248.08
IUPAC Name2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine
SMILESCCS(=O)(=O)C(CNC)C(N)C(F)(F)F
InChIInChI=1S/C7H15F3N2O2S/c1-3-15(13,14)5(4-12-2)6(11)7(8,9)10/h5-6,12H,3-4,11H2,1-2H3
InChIKeyXGUAEAMAIQWIDH-UHFFFAOYSA-N
XLogP-0.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine?
The IUPAC name of 2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine (CID 122651177) is 2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine is CCS(=O)(=O)C(CNC)C(N)C(F)(F)F.
What is the InChIKey of 2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine?
The InChIKey is XGUAEAMAIQWIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F3N2O2S/c1-3-15(13,14)5(4-12-2)6(11)7(8,9)10/h5-6,12H,3-4,11H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine?
2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine has a molecular weight of 248.27 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 122651177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).