ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate

C14H12F2N2O2 — CID 162398710

IUPACethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cccc(-c2ncccn2)c1
InChIInChI=1S/C14H12F2N2O2/c1-2-20-13(19)14(15,16)11-6-3-5-10(9-11)12-17-7-4-8-18-12/h3-9H,2H2,1H3
InChIKeyMQUSBVZRXQJDDV-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.80
Rot. Bonds4

About ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate

ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate (PubChem CID 162398710) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate
PubChem CID162398710
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cccc(-c2ncccn2)c1
InChIInChI=1S/C14H12F2N2O2/c1-2-20-13(19)14(15,16)11-6-3-5-10(9-11)12-17-7-4-8-18-12/h3-9H,2H2,1H3
InChIKeyMQUSBVZRXQJDDV-UHFFFAOYSA-N
XLogP2.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate (CID 162398710) is ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate is CCOC(=O)C(F)(F)c1cccc(-c2ncccn2)c1.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate?
The InChIKey is MQUSBVZRXQJDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-2-20-13(19)14(15,16)11-6-3-5-10(9-11)12-17-7-4-8-18-12/h3-9H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate?
ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate has a molecular weight of 278.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate is sourced from PubChem (CID 162398710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).