3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine

C7H14F3NO3S — CID 81193574

IUPAC3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c1-6(2-3-11)15(12,13)5-4-14-7(8,9)10/h6H,2-5,11H2,1H3
InChIKeyDOIGXUFTFFRWQP-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.67
Rot. Bonds6

About 3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine

3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine (PubChem CID 81193574) has the molecular formula C7H14F3NO3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine
PubChem CID81193574
Molecular FormulaC7H14F3NO3S
Molecular Weight249.25 g/mol
Exact Mass249.06
IUPAC Name3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c1-6(2-3-11)15(12,13)5-4-14-7(8,9)10/h6H,2-5,11H2,1H3
InChIKeyDOIGXUFTFFRWQP-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 3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine?
The IUPAC name of 3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine (CID 81193574) is 3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine is CC(CCN)S(=O)(=O)CCOC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine?
The InChIKey is DOIGXUFTFFRWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO3S/c1-6(2-3-11)15(12,13)5-4-14-7(8,9)10/h6H,2-5,11H2,1H3.
What are the key properties of 3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine?
3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-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 3-[2-(trifluoromethoxy)ethylsulfonyl]butan-1-amine is sourced from PubChem (CID 81193574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).