[3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C26H32F4O2 — CID 139868464

IUPAC[3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C26H32F4O2/c1-2-16-6-8-17(9-7-16)18-10-12-21-19(14-18)4-3-5-22(21)25(31)32-20-11-13-23(24(27)15-20)26(28,29)30/h2,11,13,15-19,21-22H,1,3-10,12,14H2
InChIKeyPWVJLQSBMMUJIK-UHFFFAOYSA-N
MW452.53 g/mol
LogP7.57
Rot. Bonds4

About [3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

[3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139868464) has the molecular formula C26H32F4O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139868464
Molecular FormulaC26H32F4O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C26H32F4O2/c1-2-16-6-8-17(9-7-16)18-10-12-21-19(14-18)4-3-5-22(21)25(31)32-20-11-13-23(24(27)15-20)26(28,29)30/h2,11,13,15-19,21-22H,1,3-10,12,14H2
InChIKeyPWVJLQSBMMUJIK-UHFFFAOYSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139868464) is [3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C(F)(F)F)c(F)c3)C2)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is PWVJLQSBMMUJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4O2/c1-2-16-6-8-17(9-7-16)18-10-12-21-19(14-18)4-3-5-22(21)25(31)32-20-11-13-23(24(27)15-20)26(28,29)30/h2,11,13,15-19,21-22H,1,3-10,12,14H2.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
[3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139868464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).