ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C20H15F3O2 — CID 171990149

IUPACethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C20H15F3O2/c1-2-25-19(24)16-6-4-14-3-5-15(11-17(14)12-16)13-7-9-18(10-8-13)20(21,22)23/h3-12H,2H2,1H3
InChIKeyDQAGUMULCZRCQT-UHFFFAOYSA-N
MW344.33 g/mol
LogP5.70
Rot. Bonds3

About ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 171990149) has the molecular formula C20H15F3O2 and a molecular weight of 344.33 g/mol. Its IUPAC name is ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID171990149
Molecular FormulaC20H15F3O2
Molecular Weight344.33 g/mol
Exact Mass344.10
IUPAC Nameethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C20H15F3O2/c1-2-25-19(24)16-6-4-14-3-5-15(11-17(14)12-16)13-7-9-18(10-8-13)20(21,22)23/h3-12H,2H2,1H3
InChIKeyDQAGUMULCZRCQT-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.33
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 175948864
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
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 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 171990149) is ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CCOC(=O)c1ccc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is DQAGUMULCZRCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O2/c1-2-25-19(24)16-6-4-14-3-5-15(11-17(14)12-16)13-7-9-18(10-8-13)20(21,22)23/h3-12H,2H2,1H3.
What are the key properties of ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 171990149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).