4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one

C8H6F6N2O2 — CID 87338046

IUPAC4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(CC(C(F)(F)F)C(F)(F)F)[nH]1
InChIInChI=1S/C8H6F6N2O2/c9-7(10,11)3(8(12,13)14)1-4-15-5(17)2-6(18)16-4/h2-3H,1H2,(H2,15,16,17,18)
InChIKeyPWCWHQOEKQAVIA-UHFFFAOYSA-N
MW276.14 g/mol
LogP1.76
Rot. Bonds2

About 4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one

4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one (PubChem CID 87338046) has the molecular formula C8H6F6N2O2 and a molecular weight of 276.14 g/mol. Its IUPAC name is 4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one
PubChem CID87338046
Molecular FormulaC8H6F6N2O2
Molecular Weight276.14 g/mol
Exact Mass276.03
IUPAC Name4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(CC(C(F)(F)F)C(F)(F)F)[nH]1
InChIInChI=1S/C8H6F6N2O2/c9-7(10,11)3(8(12,13)14)1-4-15-5(17)2-6(18)16-4/h2-3H,1H2,(H2,15,16,17,18)
InChIKeyPWCWHQOEKQAVIA-UHFFFAOYSA-N
XLogP1.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4(3H)-Pyrimidinone, 2-(difluoromethyl)-6-hydroxy-
CID 59343587
2-(2,2,2-Trifluoroethyl)pyrimidine-4,6-diol
CID 63613426
5-fluoro-4-hydroxy-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
CID 129197969
2-(2-fluoroethyl)-4-hydroxy-1H-pyrimidin-6-one
CID 170305590
2-(1,1-Difluoroethyl)-6-hydroxy-3,4-dihydropyrimidin-4-one
CID 170640738
2-(1,1-difluoropropyl)-4-hydroxy-1H-pyrimidin-6-one
CID 170641039
2-(1-fluoroethyl)-4-hydroxy-1H-pyrimidin-6-one
CID 176254116
4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 79954213
2-(Butan-2-yl)-6-hydroxypyrimidin-4(3H)-one
CID 12320326
6-Hydroxy-2-isobutylpyrimidin-4(3H)-one
CID 12320327
CID 157939666
CID 157939666
4-hydroxy-2-pentan-3-yl-1H-pyrimidin-6-one
CID 63612933

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one (CID 87338046) is 4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one is O=c1cc(O)nc(CC(C(F)(F)F)C(F)(F)F)[nH]1.
What is the InChIKey of 4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one?
The InChIKey is PWCWHQOEKQAVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2O2/c9-7(10,11)3(8(12,13)14)1-4-15-5(17)2-6(18)16-4/h2-3H,1H2,(H2,15,16,17,18).
What are the key properties of 4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one?
4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one has a molecular weight of 276.14 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 87338046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).