ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate

C17H12F6O2 — CID 119013664

IUPACethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C17H12F6O2/c1-2-25-15(24)11-5-8-13(14(9-11)17(21,22)23)10-3-6-12(7-4-10)16(18,19)20/h3-9H,2H2,1H3
InChIKeyHLSJOTRZBGVIMV-UHFFFAOYSA-N
MW362.27 g/mol
LogP5.57
Rot. Bonds3

About ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate

ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 119013664) has the molecular formula C17H12F6O2 and a molecular weight of 362.27 g/mol. Its IUPAC name is ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID119013664
Molecular FormulaC17H12F6O2
Molecular Weight362.27 g/mol
Exact Mass362.07
IUPAC Nameethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C17H12F6O2/c1-2-25-15(24)11-5-8-13(14(9-11)17(21,22)23)10-3-6-12(7-4-10)16(18,19)20/h3-9H,2H2,1H3
InChIKeyHLSJOTRZBGVIMV-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
4-[4-ethyl-2-(trifluoromethyl)phenyl]benzamide
CID 89450250
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate (CID 119013664) is ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is HLSJOTRZBGVIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O2/c1-2-25-15(24)11-5-8-13(14(9-11)17(21,22)23)10-3-6-12(7-4-10)16(18,19)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate?
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 362.27 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 119013664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).