4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline

C22H20F3N — CID 166812482

IUPAC4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline
SMILESCC1=CC(C)CC(c2nccc3c2=CCC2C=CC(C(F)(F)F)=CC=32)=C1
InChIInChI=1S/C22H20F3N/c1-13-9-14(2)11-16(10-13)21-19-6-4-15-3-5-17(22(23,24)25)12-20(15)18(19)7-8-26-21/h3,5-10,12,14-15H,4,11H2,1-2H3
InChIKeySZPSHQUUBZAYDW-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.46
Rot. Bonds1

About 4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline

4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline (PubChem CID 166812482) has the molecular formula C22H20F3N and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline
PubChem CID166812482
Molecular FormulaC22H20F3N
Molecular Weight355.40 g/mol
Exact Mass355.15
IUPAC Name4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline
SMILESCC1=CC(C)CC(c2nccc3c2=CCC2C=CC(C(F)(F)F)=CC=32)=C1
InChIInChI=1S/C22H20F3N/c1-13-9-14(2)11-16(10-13)21-19-6-4-15-3-5-17(22(23,24)25)12-20(15)18(19)7-8-26-21/h3,5-10,12,14-15H,4,11H2,1-2H3
InChIKeySZPSHQUUBZAYDW-UHFFFAOYSA-N
XLogP4.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline?
The IUPAC name of 4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline (CID 166812482) is 4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline.
What is the SMILES notation for 4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline?
The canonical SMILES for 4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline is CC1=CC(C)CC(c2nccc3c2=CCC2C=CC(C(F)(F)F)=CC=32)=C1.
What is the InChIKey of 4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline?
The InChIKey is SZPSHQUUBZAYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N/c1-13-9-14(2)11-16(10-13)21-19-6-4-15-3-5-17(22(23,24)25)12-20(15)18(19)7-8-26-21/h3,5-10,12,14-15H,4,11H2,1-2H3.
What are the key properties of 4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline?
4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline has a molecular weight of 355.40 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline is sourced from PubChem (CID 166812482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).