7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline

C22H25BrF3N — CID 166812473

IUPAC7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline
SMILESCC1C=C(C2NC=CC3C2=CC=C2C(Br)CC(C(F)(F)F)=CC23)CC(C)C1
InChIInChI=1S/C22H25BrF3N/c1-12-7-13(2)9-14(8-12)21-18-4-3-17-19(16(18)5-6-27-21)10-15(11-20(17)23)22(24,25)26/h3-6,8,10,12-13,16,19-21,27H,7,9,11H2,1-2H3
InChIKeyYLPSWBNRSFOVAA-UHFFFAOYSA-N
MW440.35 g/mol
LogP6.22
Rot. Bonds1

About 7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline

7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline (PubChem CID 166812473) has the molecular formula C22H25BrF3N and a molecular weight of 440.35 g/mol. Its IUPAC name is 7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline
PubChem CID166812473
Molecular FormulaC22H25BrF3N
Molecular Weight440.35 g/mol
Exact Mass439.11
IUPAC Name7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline
SMILESCC1C=C(C2NC=CC3C2=CC=C2C(Br)CC(C(F)(F)F)=CC23)CC(C)C1
InChIInChI=1S/C22H25BrF3N/c1-12-7-13(2)9-14(8-12)21-18-4-3-17-19(16(18)5-6-27-21)10-15(11-20(17)23)22(24,25)26/h3-6,8,10,12-13,16,19-21,27H,7,9,11H2,1-2H3
InChIKeyYLPSWBNRSFOVAA-UHFFFAOYSA-N
XLogP6.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-Bromo-4-(3,5-dimethylcyclohexyl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline
CID 154967339
1-(3,5-Dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline
CID 156544756
4-(3,5-Dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 156544929
4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
CID 166812470
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
4-[(4R)-3-fluoro-4-methyl-1,4,4a,8a-tetrahydronaphthalen-2-yl]-8-methyl-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 173983068
1,5-Dibromo-6-butan-2-yl-1,2,4a,5-tetrahydroisoquinoline
CID 146492428

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline?
The IUPAC name of 7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline (CID 166812473) is 7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline.
What is the SMILES notation for 7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline?
The canonical SMILES for 7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline is CC1C=C(C2NC=CC3C2=CC=C2C(Br)CC(C(F)(F)F)=CC23)CC(C)C1.
What is the InChIKey of 7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline?
The InChIKey is YLPSWBNRSFOVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF3N/c1-12-7-13(2)9-14(8-12)21-18-4-3-17-19(16(18)5-6-27-21)10-15(11-20(17)23)22(24,25)26/h3-6,8,10,12-13,16,19-21,27H,7,9,11H2,1-2H3.
What are the key properties of 7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline?
7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline has a molecular weight of 440.35 g/mol, XLogP of 6.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline is sourced from PubChem (CID 166812473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).