[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate

C28H28F4O3 — CID 139855697

IUPAC[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(OCC(F)(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C28H28F4O3/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)27(33)35-23-13-14-24-22(16-23)12-15-25(26(24)29)34-17-28(30,31)32/h8-16,18-19H,2-7,17H2,1H3
InChIKeyQSDDTPORULUYQH-UHFFFAOYSA-N
MW488.52 g/mol
LogP8.21
Rot. Bonds7

About [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate

[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate (PubChem CID 139855697) has the molecular formula C28H28F4O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
PubChem CID139855697
Molecular FormulaC28H28F4O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(OCC(F)(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C28H28F4O3/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)27(33)35-23-13-14-24-22(16-23)12-15-25(26(24)29)34-17-28(30,31)32/h8-16,18-19H,2-7,17H2,1H3
InChIKeyQSDDTPORULUYQH-UHFFFAOYSA-N
XLogP8.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139856122
[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139856283
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
CID 139856096
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 139855254
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
CID 23190581
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
1,3-difluoro-6-(4-propylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855248

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate (CID 139855697) is [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(OCC(F)(F)F)ccc4c3)cc2)CC1.
What is the InChIKey of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
The InChIKey is QSDDTPORULUYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4O3/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)27(33)35-23-13-14-24-22(16-23)12-15-25(26(24)29)34-17-28(30,31)32/h8-16,18-19H,2-7,17H2,1H3.
What are the key properties of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate has a molecular weight of 488.52 g/mol, XLogP of 8.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 139855697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).