ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate

C16H12F4O2 — CID 134628237

IUPACethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C16H12F4O2/c1-2-22-15(21)13-9-11(5-8-14(13)17)10-3-6-12(7-4-10)16(18,19)20/h3-9H,2H2,1H3
InChIKeyIZRCDLQPNHHCRT-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.69
Rot. Bonds3

About ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate

ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 134628237) has the molecular formula C16H12F4O2 and a molecular weight of 312.26 g/mol. Its IUPAC name is ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID134628237
Molecular FormulaC16H12F4O2
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Nameethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C16H12F4O2/c1-2-22-15(21)13-9-11(5-8-14(13)17)10-3-6-12(7-4-10)16(18,19)20/h3-9H,2H2,1H3
InChIKeyIZRCDLQPNHHCRT-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate (CID 134628237) is ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1F.
What is the InChIKey of ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is IZRCDLQPNHHCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2/c1-2-22-15(21)13-9-11(5-8-14(13)17)10-3-6-12(7-4-10)16(18,19)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate?
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 312.26 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 134628237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).