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

C26H35F3O2 — CID 139868576

IUPAC[4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C26H35F3O2/c1-2-17-6-8-18(9-7-17)19-10-15-23-20(16-19)4-3-5-24(23)25(30)31-22-13-11-21(12-14-22)26(27,28)29/h11-14,17-20,23-24H,2-10,15-16H2,1H3
InChIKeyBFKCTPDHOYZYTA-UHFFFAOYSA-N
MW436.56 g/mol
LogP7.66
Rot. Bonds4

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

[4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139868576) has the molecular formula C26H35F3O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139868576
Molecular FormulaC26H35F3O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name[4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C26H35F3O2/c1-2-17-6-8-18(9-7-17)19-10-15-23-20(16-19)4-3-5-24(23)25(30)31-22-13-11-21(12-14-22)26(27,28)29/h11-14,17-20,23-24H,2-10,15-16H2,1H3
InChIKeyBFKCTPDHOYZYTA-UHFFFAOYSA-N
XLogP7.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139868576) is [4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C(F)(F)F)cc3)C2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is BFKCTPDHOYZYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3O2/c1-2-17-6-8-18(9-7-17)19-10-15-23-20(16-19)4-3-5-24(23)25(30)31-22-13-11-21(12-14-22)26(27,28)29/h11-14,17-20,23-24H,2-10,15-16H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
[4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139868576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).