[4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C28H39F3O2 — CID 139868902

IUPAC[4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC2CC(C3CCC(C(=O)Oc4ccc(C(F)(F)F)cc4)CC3)CCC2C1
InChIInChI=1S/C28H39F3O2/c1-2-3-4-19-5-6-24-18-23(12-11-22(24)17-19)20-7-9-21(10-8-20)27(32)33-26-15-13-25(14-16-26)28(29,30)31/h13-16,19-24H,2-12,17-18H2,1H3
InChIKeyIUSMZKFZBFPOPU-UHFFFAOYSA-N
MW464.61 g/mol
LogP8.44
Rot. Bonds6

About [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

[4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139868902) has the molecular formula C28H39F3O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
PubChem CID139868902
Molecular FormulaC28H39F3O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name[4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC2CC(C3CCC(C(=O)Oc4ccc(C(F)(F)F)cc4)CC3)CCC2C1
InChIInChI=1S/C28H39F3O2/c1-2-3-4-19-5-6-24-18-23(12-11-22(24)17-19)20-7-9-21(10-8-20)27(32)33-26-15-13-25(14-16-26)28(29,30)31/h13-16,19-24H,2-12,17-18H2,1H3
InChIKeyIUSMZKFZBFPOPU-UHFFFAOYSA-N
XLogP8.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866991
(4-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866770
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869594
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
(4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54021161
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
[4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139870113
[6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 19765728
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139868902) is [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is CCCCC1CCC2CC(C3CCC(C(=O)Oc4ccc(C(F)(F)F)cc4)CC3)CCC2C1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The InChIKey is IUSMZKFZBFPOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3O2/c1-2-3-4-19-5-6-24-18-23(12-11-22(24)17-19)20-7-9-21(10-8-20)27(32)33-26-15-13-25(14-16-26)28(29,30)31/h13-16,19-24H,2-12,17-18H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
[4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139868902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).