1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine

C8H17F3N2O2S — CID 79842603

IUPAC1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine
SMILESCC(N)C(N(C)CCS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C8H17F3N2O2S/c1-6(12)7(8(9,10)11)13(2)4-5-16(3,14)15/h6-7H,4-5,12H2,1-3H3
InChIKeyOFHBFBJWEDERAY-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.24
Rot. Bonds5

About 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine

1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine (PubChem CID 79842603) has the molecular formula C8H17F3N2O2S and a molecular weight of 262.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine
PubChem CID79842603
Molecular FormulaC8H17F3N2O2S
Molecular Weight262.30 g/mol
Exact Mass262.10
IUPAC Name1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine
SMILESCC(N)C(N(C)CCS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C8H17F3N2O2S/c1-6(12)7(8(9,10)11)13(2)4-5-16(3,14)15/h6-7H,4-5,12H2,1-3H3
InChIKeyOFHBFBJWEDERAY-UHFFFAOYSA-N
XLogP0.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine?
The IUPAC name of 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine (CID 79842603) is 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine.
What is the SMILES notation for 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine?
The canonical SMILES for 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine is CC(N)C(N(C)CCS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine?
The InChIKey is OFHBFBJWEDERAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2O2S/c1-6(12)7(8(9,10)11)13(2)4-5-16(3,14)15/h6-7H,4-5,12H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine?
1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine has a molecular weight of 262.30 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine is sourced from PubChem (CID 79842603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).