ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

C14H11F3N2O2 — CID 150465192

IUPACethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C14H11F3N2O2/c1-2-21-13(20)10-7-18-12(19-8-10)9-4-3-5-11(6-9)14(15,16)17/h3-8H,2H2,1H3
InChIKeyHQPVQZSLPSOMCB-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.34
Rot. Bonds3

About ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 150465192) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
PubChem CID150465192
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C14H11F3N2O2/c1-2-21-13(20)10-7-18-12(19-8-10)9-4-3-5-11(6-9)14(15,16)17/h3-8H,2H2,1H3
InChIKeyHQPVQZSLPSOMCB-UHFFFAOYSA-N
XLogP3.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 162568225
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate
CID 162398710
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102798
ethyl 3-pyridin-3-yl-5-(trifluoromethyl)benzoate
CID 46317775
ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537231
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
N-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethanamine
CID 62757672
ethyl 3-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
CID 23465079
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
ethyl 3-amino-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 43332711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (CID 150465192) is ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is HQPVQZSLPSOMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-2-21-13(20)10-7-18-12(19-8-10)9-4-3-5-11(6-9)14(15,16)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 296.25 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 150465192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).