ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate

C12H14F2O2 — CID 39058324

IUPACethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(C)c(C)c1
InChIInChI=1S/C12H14F2O2/c1-4-16-11(15)12(13,14)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
InChIKeyRPOLHMZVPIJUDP-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.96
Rot. Bonds3

About ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate

ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate (PubChem CID 39058324) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate
PubChem CID39058324
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(C)c(C)c1
InChIInChI=1S/C12H14F2O2/c1-4-16-11(15)12(13,14)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
InChIKeyRPOLHMZVPIJUDP-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate (CID 39058324) is ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate?
The InChIKey is RPOLHMZVPIJUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-4-16-11(15)12(13,14)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate?
ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate has a molecular weight of 228.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethylphenyl)-2,2-difluoroacetate is sourced from PubChem (CID 39058324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).