1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one

C9H9F3N2O2 — CID 83895921

IUPAC1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one
SMILESCOc1cc(CC(C)=O)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-5(15)3-6-4-7(16-2)14-8(13-6)9(10,11)12/h4H,3H2,1-2H3
InChIKeyPNHRDLHQXZEQFN-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.64
Rot. Bonds3

About 1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one

1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one (PubChem CID 83895921) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one
PubChem CID83895921
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one
SMILESCOc1cc(CC(C)=O)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-5(15)3-6-4-7(16-2)14-8(13-6)9(10,11)12/h4H,3H2,1-2H3
InChIKeyPNHRDLHQXZEQFN-UHFFFAOYSA-N
XLogP1.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one?
The IUPAC name of 1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one (CID 83895921) is 1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one?
The canonical SMILES for 1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one is COc1cc(CC(C)=O)nc(C(F)(F)F)n1.
What is the InChIKey of 1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one?
The InChIKey is PNHRDLHQXZEQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5(15)3-6-4-7(16-2)14-8(13-6)9(10,11)12/h4H,3H2,1-2H3.
What are the key properties of 1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one?
1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one has a molecular weight of 234.18 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-one is sourced from PubChem (CID 83895921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).