ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate

C11H10F6N2O2 — CID 86687901

IUPACethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate
SMILESCCOC(=O)CCc1nc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C11H10F6N2O2/c1-2-21-9(20)4-3-8-18-6(10(12,13)14)5-7(19-8)11(15,16)17/h5H,2-4H2,1H3
InChIKeyGGSUHTJKUMWTRW-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.01
Rot. Bonds4

About ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate

ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate (PubChem CID 86687901) has the molecular formula C11H10F6N2O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate
PubChem CID86687901
Molecular FormulaC11H10F6N2O2
Molecular Weight316.20 g/mol
Exact Mass316.06
IUPAC Nameethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate
SMILESCCOC(=O)CCc1nc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C11H10F6N2O2/c1-2-21-9(20)4-3-8-18-6(10(12,13)14)5-7(19-8)11(15,16)17/h5H,2-4H2,1H3
InChIKeyGGSUHTJKUMWTRW-UHFFFAOYSA-N
XLogP3.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 2305661
Sodium 2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 137703076
Butyl [(4,6-dimethylpyrimidin-2-yl)(trifluoroacetyl)amino]propionate
CID 619487
[[4,6-Bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate
CID 102251244
4,6-Dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 22594992
2-(Methoxymethyl)-4-methyl-6-(trifluoromethyl)pyrimidine
CID 59096535
Ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate hydrochloride salt
CID 66593642
Ethyl 2-cyano-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetate
CID 66593643
Ethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 7017860
[4,6-Bis(trifluoromethyl)pyrimidin-2-YL]acetic acid
CID 72211174
Methyl [6-methyl-4-(trifluoromethyl)pyrimidin-2-yl]carboxylate
CID 91926079
Ethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
CID 114562676

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate?
The IUPAC name of ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate (CID 86687901) is ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate is CCOC(=O)CCc1nc(C(F)(F)F)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate?
The InChIKey is GGSUHTJKUMWTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N2O2/c1-2-21-9(20)4-3-8-18-6(10(12,13)14)5-7(19-8)11(15,16)17/h5H,2-4H2,1H3.
What are the key properties of ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate?
ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate has a molecular weight of 316.20 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]propanoate is sourced from PubChem (CID 86687901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).