1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one

C14H18F3NO3 — CID 157041907

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)c1cc(C(F)(F)F)cn(CC2COCCO2)c1=O
InChIInChI=1S/C14H18F3NO3/c1-9(2)12-5-10(14(15,16)17)6-18(13(12)19)7-11-8-20-3-4-21-11/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyJFRBVJYOUYZGMI-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.41
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one

1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157041907) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
PubChem CID157041907
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)c1cc(C(F)(F)F)cn(CC2COCCO2)c1=O
InChIInChI=1S/C14H18F3NO3/c1-9(2)12-5-10(14(15,16)17)6-18(13(12)19)7-11-8-20-3-4-21-11/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyJFRBVJYOUYZGMI-UHFFFAOYSA-N
XLogP2.41
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one (CID 157041907) is 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one is CC(C)c1cc(C(F)(F)F)cn(CC2COCCO2)c1=O.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is JFRBVJYOUYZGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-9(2)12-5-10(14(15,16)17)6-18(13(12)19)7-11-8-20-3-4-21-11/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 305.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157041907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).