3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one

C11H13F3N2O2 — CID 86672813

IUPAC3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one
SMILESC=CCNC(c1c(O)c(=O)ccn1C)C(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c1-3-5-15-10(11(12,13)14)8-9(18)7(17)4-6-16(8)2/h3-4,6,10,15,18H,1,5H2,2H3
InChIKeyDLEJZBCMHSUAQN-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.47
Rot. Bonds4

About 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one

3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one (PubChem CID 86672813) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one
PubChem CID86672813
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one
SMILESC=CCNC(c1c(O)c(=O)ccn1C)C(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c1-3-5-15-10(11(12,13)14)8-9(18)7(17)4-6-16(8)2/h3-4,6,10,15,18H,1,5H2,2H3
InChIKeyDLEJZBCMHSUAQN-UHFFFAOYSA-N
XLogP1.47
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one?
The IUPAC name of 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one (CID 86672813) is 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one.
What is the SMILES notation for 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one?
The canonical SMILES for 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one is C=CCNC(c1c(O)c(=O)ccn1C)C(F)(F)F.
What is the InChIKey of 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one?
The InChIKey is DLEJZBCMHSUAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-3-5-15-10(11(12,13)14)8-9(18)7(17)4-6-16(8)2/h3-4,6,10,15,18H,1,5H2,2H3.
What are the key properties of 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one?
3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one has a molecular weight of 262.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(prop-2-enylamino)ethyl]pyridin-4-one is sourced from PubChem (CID 86672813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).