2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one

C13H16F3NO3 — CID 71973877

IUPAC2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CN(CCC(F)(F)F)C2CCC2)occ1O
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)4-5-17(9-2-1-3-9)7-10-6-11(18)12(19)8-20-10/h6,8-9,19H,1-5,7H2
InChIKeyWNZAXVRLLUCBIK-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.65
Rot. Bonds5

About 2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one

2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one (PubChem CID 71973877) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one
PubChem CID71973877
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CN(CCC(F)(F)F)C2CCC2)occ1O
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)4-5-17(9-2-1-3-9)7-10-6-11(18)12(19)8-20-10/h6,8-9,19H,1-5,7H2
InChIKeyWNZAXVRLLUCBIK-UHFFFAOYSA-N
XLogP2.65
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one (CID 71973877) is 2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one is O=c1cc(CN(CCC(F)(F)F)C2CCC2)occ1O.
What is the InChIKey of 2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one?
The InChIKey is WNZAXVRLLUCBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c14-13(15,16)4-5-17(9-2-1-3-9)7-10-6-11(18)12(19)8-20-10/h6,8-9,19H,1-5,7H2.
What are the key properties of 2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one?
2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one has a molecular weight of 291.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 71973877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).