[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate

C26H24F4O3 — CID 139856096

IUPAC[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
SMILESCCOC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C(F)(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C26H24F4O3/c1-2-32-20-10-7-17(8-11-20)16-3-5-18(6-4-16)25(31)33-21-12-13-22-19(15-21)9-14-23(24(22)27)26(28,29)30/h3-6,9,12-15,17,20H,2,7-8,10-11H2,1H3
InChIKeyFNNUOCOLCQKKHB-UHFFFAOYSA-N
MW460.47 g/mol
LogP7.28
Rot. Bonds5

About [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate

[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate (PubChem CID 139856096) has the molecular formula C26H24F4O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate.

Molecular Properties

Compound Name[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
PubChem CID139856096
Molecular FormulaC26H24F4O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
SMILESCCOC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C(F)(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C26H24F4O3/c1-2-32-20-10-7-17(8-11-20)16-3-5-18(6-4-16)25(31)33-21-12-13-22-19(15-21)9-14-23(24(22)27)26(28,29)30/h3-6,9,12-15,17,20H,2,7-8,10-11H2,1H3
InChIKeyFNNUOCOLCQKKHB-UHFFFAOYSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate?
The IUPAC name of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate (CID 139856096) is [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate.
What is the SMILES notation for [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate?
The canonical SMILES for [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate is CCOC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C(F)(F)F)ccc4c3)cc2)CC1.
What is the InChIKey of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate?
The InChIKey is FNNUOCOLCQKKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4O3/c1-2-32-20-10-7-17(8-11-20)16-3-5-18(6-4-16)25(31)33-21-12-13-22-19(15-21)9-14-23(24(22)27)26(28,29)30/h3-6,9,12-15,17,20H,2,7-8,10-11H2,1H3.
What are the key properties of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate?
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate has a molecular weight of 460.47 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate is sourced from PubChem (CID 139856096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).