ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate

C12H11F5O2 — CID 118647045

IUPACethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C12H11F5O2/c1-3-19-10(18)11(13,14)8-5-4-7(2)6-9(8)12(15,16)17/h4-6H,3H2,1-2H3
InChIKeyKBLTVAPWXZKMAA-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.67
Rot. Bonds3

About ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate

ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate (PubChem CID 118647045) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate
PubChem CID118647045
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Nameethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C12H11F5O2/c1-3-19-10(18)11(13,14)8-5-4-7(2)6-9(8)12(15,16)17/h4-6H,3H2,1-2H3
InChIKeyKBLTVAPWXZKMAA-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate (CID 118647045) is ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(F)(F)c1ccc(C)cc1C(F)(F)F.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is KBLTVAPWXZKMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c1-3-19-10(18)11(13,14)8-5-4-7(2)6-9(8)12(15,16)17/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate?
ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 282.21 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[4-methyl-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 118647045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).