1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol

C12H11F3N2O — CID 86751263

IUPAC1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol
SMILESOC1(Cc2cncnc2)C=CC=CC1C(F)(F)F
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)10-3-1-2-4-11(10,18)5-9-6-16-8-17-7-9/h1-4,6-8,10,18H,5H2
InChIKeyFBZULJISXOLCSL-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.05
Rot. Bonds2

About 1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol

1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 86751263) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol
PubChem CID86751263
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol
SMILESOC1(Cc2cncnc2)C=CC=CC1C(F)(F)F
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)10-3-1-2-4-11(10,18)5-9-6-16-8-17-7-9/h1-4,6-8,10,18H,5H2
InChIKeyFBZULJISXOLCSL-UHFFFAOYSA-N
XLogP2.05
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol (CID 86751263) is 1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol is OC1(Cc2cncnc2)C=CC=CC1C(F)(F)F.
What is the InChIKey of 1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is FBZULJISXOLCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)10-3-1-2-4-11(10,18)5-9-6-16-8-17-7-9/h1-4,6-8,10,18H,5H2.
What are the key properties of 1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 256.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrimidin-5-ylmethyl)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 86751263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).