3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

C20H31F3 — CID 20810923

IUPAC3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
SMILESCCCC1CCC(C2CCC3C=C(C(F)(F)F)CCC3C2)CC1
InChIInChI=1S/C20H31F3/c1-2-3-14-4-6-15(7-5-14)16-8-9-18-13-19(20(21,22)23)11-10-17(18)12-16/h13-18H,2-12H2,1H3
InChIKeyIVWLTAXSDOWSTH-UHFFFAOYSA-N
MW328.46 g/mol
LogP6.91
Rot. Bonds3

About 3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene (PubChem CID 20810923) has the molecular formula C20H31F3 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene.

Molecular Properties

Compound Name3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
PubChem CID20810923
Molecular FormulaC20H31F3
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
SMILESCCCC1CCC(C2CCC3C=C(C(F)(F)F)CCC3C2)CC1
InChIInChI=1S/C20H31F3/c1-2-3-14-4-6-15(7-5-14)16-8-9-18-13-19(20(21,22)23)11-10-17(18)12-16/h13-18H,2-12H2,1H3
InChIKeyIVWLTAXSDOWSTH-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene?
The IUPAC name of 3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene (CID 20810923) is 3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene.
What is the SMILES notation for 3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene?
The canonical SMILES for 3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene is CCCC1CCC(C2CCC3C=C(C(F)(F)F)CCC3C2)CC1.
What is the InChIKey of 3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene?
The InChIKey is IVWLTAXSDOWSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3/c1-2-3-14-4-6-15(7-5-14)16-8-9-18-13-19(20(21,22)23)11-10-17(18)12-16/h13-18H,2-12H2,1H3.
What are the key properties of 3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene?
3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene has a molecular weight of 328.46 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylcyclohexyl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene is sourced from PubChem (CID 20810923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).