[3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate

C15H13F3N2O2 — CID 166189729

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate
SMILESCCc1ncncc1C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O2/c1-2-13-12(7-19-9-20-13)14(21)22-8-10-4-3-5-11(6-10)15(16,17)18/h3-7,9H,2,8H2,1H3
InChIKeyUVVNXZUWSPFFGV-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.41
Rot. Bonds4

About [3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate

[3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate (PubChem CID 166189729) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate
PubChem CID166189729
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate
SMILESCCc1ncncc1C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O2/c1-2-13-12(7-19-9-20-13)14(21)22-8-10-4-3-5-11(6-10)15(16,17)18/h3-7,9H,2,8H2,1H3
InChIKeyUVVNXZUWSPFFGV-UHFFFAOYSA-N
XLogP3.41
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate
CID 71874314
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510899
5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 63851691
[3-(trifluoromethyl)phenyl]methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392165
[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate
CID 61315831
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
[3-(trifluoromethyl)phenyl]methyl 2-(1H-pyrazol-5-yl)acetate
CID 75455906
ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 84556426
N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide
CID 10137595
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate (CID 166189729) is [3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate is CCc1ncncc1C(=O)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate?
The InChIKey is UVVNXZUWSPFFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-2-13-12(7-19-9-20-13)14(21)22-8-10-4-3-5-11(6-10)15(16,17)18/h3-7,9H,2,8H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate has a molecular weight of 310.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 166189729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).