5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one

C11H7F3N2O2 — CID 122237760

IUPAC5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)18-8-3-1-7(2-4-8)9-5-15-6-16-10(9)17/h1-6H,(H,15,16,17)
InChIKeyNFLQWBMZZRTVLX-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.34
Rot. Bonds2

About 5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one

5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one (PubChem CID 122237760) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
PubChem CID122237760
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)18-8-3-1-7(2-4-8)9-5-15-6-16-10(9)17/h1-6H,(H,15,16,17)
InChIKeyNFLQWBMZZRTVLX-UHFFFAOYSA-N
XLogP2.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one (CID 122237760) is 5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one is O=c1[nH]cncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
The InChIKey is NFLQWBMZZRTVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)18-8-3-1-7(2-4-8)9-5-15-6-16-10(9)17/h1-6H,(H,15,16,17).
What are the key properties of 5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one has a molecular weight of 256.18 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 122237760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).