ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate

C12H9F7O2 — CID 134832982

IUPACethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F7O2/c1-2-21-10(20)9(13)6-3-7(11(14,15)16)5-8(4-6)12(17,18)19/h3-5,9H,2H2,1H3
InChIKeyQSCHYOAQHUPNDZ-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.30
Rot. Bonds3

About ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate

ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate (PubChem CID 134832982) has the molecular formula C12H9F7O2 and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
PubChem CID134832982
Molecular FormulaC12H9F7O2
Molecular Weight318.19 g/mol
Exact Mass318.05
IUPAC Nameethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F7O2/c1-2-21-10(20)9(13)6-3-7(11(14,15)16)5-8(4-6)12(17,18)19/h3-5,9H,2H2,1H3
InChIKeyQSCHYOAQHUPNDZ-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
ethyl 2-fluoro-2-(4-hydroxyphenyl)acetate
CID 105451309
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate (CID 134832982) is ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate is CCOC(=O)C(F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate?
The InChIKey is QSCHYOAQHUPNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O2/c1-2-21-10(20)9(13)6-3-7(11(14,15)16)5-8(4-6)12(17,18)19/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate?
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate has a molecular weight of 318.19 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate is sourced from PubChem (CID 134832982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).