ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate

C12H9F7O2 — CID 134631817

IUPACethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(F)c(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F7O2/c1-2-21-10(20)4-6-3-9(13)8(12(17,18)19)5-7(6)11(14,15)16/h3,5H,2,4H2,1H3
InChIKeyVOYNFIWLRQKUMX-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.97
Rot. Bonds3

About ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate

ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate (PubChem CID 134631817) has the molecular formula C12H9F7O2 and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
PubChem CID134631817
Molecular FormulaC12H9F7O2
Molecular Weight318.19 g/mol
Exact Mass318.05
IUPAC Nameethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(F)c(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F7O2/c1-2-21-10(20)4-6-3-9(13)8(12(17,18)19)5-7(6)11(14,15)16/h3,5H,2,4H2,1H3
InChIKeyVOYNFIWLRQKUMX-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
ethyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097912
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 86662985
ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782
ethyl 2-[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096696
ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
CID 134633507
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate (CID 134631817) is ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(F)c(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate?
The InChIKey is VOYNFIWLRQKUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O2/c1-2-21-10(20)4-6-3-9(13)8(12(17,18)19)5-7(6)11(14,15)16/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate?
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate has a molecular weight of 318.19 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134631817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).