ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate

C10H11F3N2O2 — CID 71362107

IUPACethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H11F3N2O2/c1-2-17-8(16)4-3-7-5-14-9(15-6-7)10(11,12)13/h5-6H,2-4H2,1H3
InChIKeyNIMAMOHZAPZHRM-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.99
Rot. Bonds4

About ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate

ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate (PubChem CID 71362107) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
PubChem CID71362107
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Nameethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H11F3N2O2/c1-2-17-8(16)4-3-7-5-14-9(15-6-7)10(11,12)13/h5-6H,2-4H2,1H3
InChIKeyNIMAMOHZAPZHRM-UHFFFAOYSA-N
XLogP1.99
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The IUPAC name of ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate (CID 71362107) is ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate is CCOC(=O)CCc1cnc(C(F)(F)F)nc1.
What is the InChIKey of ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The InChIKey is NIMAMOHZAPZHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-2-17-8(16)4-3-7-5-14-9(15-6-7)10(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate has a molecular weight of 248.20 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate is sourced from PubChem (CID 71362107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).