7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline

C26H36F3N — CID 166812474

IUPAC7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline
SMILESCC1C=C(C2NC=CC3C2=CCC2C(C(C)C)=CC(C(F)(F)F)CC32)CC(C)(C)C1
InChIInChI=1S/C26H36F3N/c1-15(2)22-11-18(26(27,28)29)12-23-19(22)6-7-21-20(23)8-9-30-24(21)17-10-16(3)13-25(4,5)14-17/h7-11,15-16,18-20,23-24,30H,6,12-14H2,1-5H3
InChIKeyCPNWSGRWJJZUDE-UHFFFAOYSA-N
MW419.58 g/mol
LogP7.20
Rot. Bonds2

About 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline

7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline (PubChem CID 166812474) has the molecular formula C26H36F3N and a molecular weight of 419.58 g/mol. Its IUPAC name is 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline
PubChem CID166812474
Molecular FormulaC26H36F3N
Molecular Weight419.58 g/mol
Exact Mass419.28
IUPAC Name7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline
SMILESCC1C=C(C2NC=CC3C2=CCC2C(C(C)C)=CC(C(F)(F)F)CC32)CC(C)(C)C1
InChIInChI=1S/C26H36F3N/c1-15(2)22-11-18(26(27,28)29)12-23-19(22)6-7-21-20(23)8-9-30-24(21)17-10-16(3)13-25(4,5)14-17/h7-11,15-16,18-20,23-24,30H,6,12-14H2,1-5H3
InChIKeyCPNWSGRWJJZUDE-UHFFFAOYSA-N
XLogP7.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline?
The IUPAC name of 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline (CID 166812474) is 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline.
What is the SMILES notation for 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline?
The canonical SMILES for 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline is CC1C=C(C2NC=CC3C2=CCC2C(C(C)C)=CC(C(F)(F)F)CC32)CC(C)(C)C1.
What is the InChIKey of 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline?
The InChIKey is CPNWSGRWJJZUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N/c1-15(2)22-11-18(26(27,28)29)12-23-19(22)6-7-21-20(23)8-9-30-24(21)17-10-16(3)13-25(4,5)14-17/h7-11,15-16,18-20,23-24,30H,6,12-14H2,1-5H3.
What are the key properties of 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline?
7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline has a molecular weight of 419.58 g/mol, XLogP of 7.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline is sourced from PubChem (CID 166812474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).