1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one

C13H10F3NO2 — CID 143470860

IUPAC1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1C1=CC=C(O)CC=C1
InChIInChI=1S/C13H10F3NO2/c14-13(15,16)9-4-7-12(19)17(8-9)10-2-1-3-11(18)6-5-10/h1-2,4-8,18H,3H2
InChIKeyLQMSLPVHGLBJCU-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.11
Rot. Bonds1

About 1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one

1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 143470860) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID143470860
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1C1=CC=C(O)CC=C1
InChIInChI=1S/C13H10F3NO2/c14-13(15,16)9-4-7-12(19)17(8-9)10-2-1-3-11(18)6-5-10/h1-2,4-8,18H,3H2
InChIKeyLQMSLPVHGLBJCU-UHFFFAOYSA-N
XLogP3.11
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one (CID 143470860) is 1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one is O=c1ccc(C(F)(F)F)cn1C1=CC=C(O)CC=C1.
What is the InChIKey of 1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is LQMSLPVHGLBJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c14-13(15,16)9-4-7-12(19)17(8-9)10-2-1-3-11(18)6-5-10/h1-2,4-8,18H,3H2.
What are the key properties of 1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one?
1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 269.22 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohepta-1,3,6-trien-1-yl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 143470860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).