1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone

C9H9F3N2O2 — CID 83895923

IUPAC1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCCOc1nc(C(F)(F)F)ncc1C(C)=O
InChIInChI=1S/C9H9F3N2O2/c1-3-16-7-6(5(2)15)4-13-8(14-7)9(10,11)12/h4H,3H2,1-2H3
InChIKeyCFJAFLSNTMPXPU-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.10
Rot. Bonds3

About 1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone

1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 83895923) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
PubChem CID83895923
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCCOc1nc(C(F)(F)F)ncc1C(C)=O
InChIInChI=1S/C9H9F3N2O2/c1-3-16-7-6(5(2)15)4-13-8(14-7)9(10,11)12/h4H,3H2,1-2H3
InChIKeyCFJAFLSNTMPXPU-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-ethoxy-2-methylpyrimidine-5-carboxylate
CID 12318268
4-Ethoxy-2-trifluoromethyl-pyrimidine-5-carboxylic acid ethyl ester
CID 68580627
4-Ethoxy-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 83896941
Ethyl-4-methoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 85989917
4-(Oxetan-3-ylmethoxy)-5-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 130210333
2-Cyclopropyl-5-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyrimidine
CID 130210343
Ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 139998571
2-Methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde
CID 141072422
Ethyl 4-(cyclopenten-1-yloxy)-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 178780199
4-Methoxy-2-(trifluoromethyl)pyrimidine-5-carbaldehyde
CID 83882639
4-Ethoxy-2-(trifluoromethyl)pyrimidine-5-carbaldehyde
CID 83889191
1-[4-Methoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 83889197

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 83895923) is 1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone is CCOc1nc(C(F)(F)F)ncc1C(C)=O.
What is the InChIKey of 1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is CFJAFLSNTMPXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-3-16-7-6(5(2)15)4-13-8(14-7)9(10,11)12/h4H,3H2,1-2H3.
What are the key properties of 1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone?
1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 234.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 83895923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).