diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate

C19H17F3O4 — CID 102309661

IUPACdiethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3O4/c1-3-25-17(23)14-9-13(10-15(11-14)18(24)26-4-2)12-5-7-16(8-6-12)19(20,21)22/h5-11H,3-4H2,1-2H3
InChIKeyGBBZNCVHLJQXRU-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.73
Rot. Bonds5

About diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate

diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate (PubChem CID 102309661) has the molecular formula C19H17F3O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
PubChem CID102309661
Molecular FormulaC19H17F3O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Namediethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3O4/c1-3-25-17(23)14-9-13(10-15(11-14)18(24)26-4-2)12-5-7-16(8-6-12)19(20,21)22/h5-11H,3-4H2,1-2H3
InChIKeyGBBZNCVHLJQXRU-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 3-pyridin-3-yl-5-(trifluoromethyl)benzoate
CID 46317775
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate (CID 102309661) is diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate?
The InChIKey is GBBZNCVHLJQXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O4/c1-3-25-17(23)14-9-13(10-15(11-14)18(24)26-4-2)12-5-7-16(8-6-12)19(20,21)22/h5-11H,3-4H2,1-2H3.
What are the key properties of diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate?
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate has a molecular weight of 366.34 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 102309661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).