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

C27H26F4O2 — CID 139856122

IUPAC[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C(F)(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C27H26F4O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)26(32)33-22-13-14-23-21(16-22)12-15-24(25(23)28)27(29,30)31/h8-18H,2-7H2,1H3
InChIKeyANGJNUVPQOFYJP-UHFFFAOYSA-N
MW458.50 g/mol
LogP8.29
Rot. Bonds5

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

[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate (PubChem CID 139856122) has the molecular formula C27H26F4O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
PubChem CID139856122
Molecular FormulaC27H26F4O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C(F)(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C27H26F4O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)26(32)33-22-13-14-23-21(16-22)12-15-24(25(23)28)27(29,30)31/h8-18H,2-7H2,1H3
InChIKeyANGJNUVPQOFYJP-UHFFFAOYSA-N
XLogP8.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethoxycyclohexyl)benzoate
CID 139856096
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139855697
[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139856283
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
1-fluoro-6-(4-pentylcyclohexyl)-2-(trifluoromethyl)naphthalene
CID 139856218
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624
[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
CID 139856192
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate (CID 139856122) is [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate is CCCC1CCC(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-propylcyclohexyl)benzoate?
The InChIKey is ANGJNUVPQOFYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)26(32)33-22-13-14-23-21(16-22)12-15-24(25(23)28)27(29,30)31/h8-18H,2-7H2,1H3.
What are the key properties of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate has a molecular weight of 458.50 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 139856122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).