ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate

C13H14F4O2 — CID 107289959

IUPACethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H14F4O2/c1-4-19-11(18)12(2,3)8-5-6-9(10(14)7-8)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyDSFZRVJYMBRVAC-UHFFFAOYSA-N
MW278.25 g/mol
LogP3.69
Rot. Bonds3

About ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate

ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate (PubChem CID 107289959) has the molecular formula C13H14F4O2 and a molecular weight of 278.25 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
PubChem CID107289959
Molecular FormulaC13H14F4O2
Molecular Weight278.25 g/mol
Exact Mass278.09
IUPAC Nameethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H14F4O2/c1-4-19-11(18)12(2,3)8-5-6-9(10(14)7-8)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyDSFZRVJYMBRVAC-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate
CID 130418033
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl 2,2-difluoro-2-(2-fluoro-4-methylphenyl)acetate
CID 141413645
ethyl 2-(4-amino-3-hydroxyphenyl)-2-methylpropanoate
CID 171524630
ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
CID 105426730
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
1-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethanol
CID 107287051
ethyl 2-(3-chloro-4-hydroxyphenyl)-2-methylpropanoate
CID 105426673
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 2-(2,5-dimethylphenyl)-2-methylpropanoate
CID 62550626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate (CID 107289959) is ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate?
The InChIKey is DSFZRVJYMBRVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O2/c1-4-19-11(18)12(2,3)8-5-6-9(10(14)7-8)13(15,16)17/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate?
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate has a molecular weight of 278.25 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 107289959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).