1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine

C7H14F3NO3S — CID 81194125

IUPAC1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c1-2-6(11)5-15(12,13)4-3-14-7(8,9)10/h6H,2-5,11H2,1H3
InChIKeyOQOSXMJJSOLRQM-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.67
Rot. Bonds6

About 1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine

1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine (PubChem CID 81194125) has the molecular formula C7H14F3NO3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine
PubChem CID81194125
Molecular FormulaC7H14F3NO3S
Molecular Weight249.25 g/mol
Exact Mass249.06
IUPAC Name1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c1-2-6(11)5-15(12,13)4-3-14-7(8,9)10/h6H,2-5,11H2,1H3
InChIKeyOQOSXMJJSOLRQM-UHFFFAOYSA-N
XLogP0.67
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine?
The IUPAC name of 1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine (CID 81194125) is 1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine.
What is the SMILES notation for 1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine?
The canonical SMILES for 1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine is CCC(N)CS(=O)(=O)CCOC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine?
The InChIKey is OQOSXMJJSOLRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO3S/c1-2-6(11)5-15(12,13)4-3-14-7(8,9)10/h6H,2-5,11H2,1H3.
What are the key properties of 1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine?
1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine has a molecular weight of 249.25 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)ethylsulfonyl]butan-2-amine is sourced from PubChem (CID 81194125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).