5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline

C22H18F3N — CID 118124274

IUPAC5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2cccc3cnccc23)c(C2=CCCCC2)c1
InChIInChI=1S/C22H18F3N/c23-22(24,25)17-9-10-20(21(13-17)15-5-2-1-3-6-15)19-8-4-7-16-14-26-12-11-18(16)19/h4-5,7-14H,1-3,6H2
InChIKeyFRXQIPNEEGXCJW-UHFFFAOYSA-N
MW353.39 g/mol
LogP6.88
Rot. Bonds2

About 5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline

5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline (PubChem CID 118124274) has the molecular formula C22H18F3N and a molecular weight of 353.39 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline.

Molecular Properties

Compound Name5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline
PubChem CID118124274
Molecular FormulaC22H18F3N
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2cccc3cnccc23)c(C2=CCCCC2)c1
InChIInChI=1S/C22H18F3N/c23-22(24,25)17-9-10-20(21(13-17)15-5-2-1-3-6-15)19-8-4-7-16-14-26-12-11-18(16)19/h4-5,7-14H,1-3,6H2
InChIKeyFRXQIPNEEGXCJW-UHFFFAOYSA-N
XLogP6.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.39
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline?
The IUPAC name of 5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline (CID 118124274) is 5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline.
What is the SMILES notation for 5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline?
The canonical SMILES for 5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline is FC(F)(F)c1ccc(-c2cccc3cnccc23)c(C2=CCCCC2)c1.
What is the InChIKey of 5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline?
The InChIKey is FRXQIPNEEGXCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N/c23-22(24,25)17-9-10-20(21(13-17)15-5-2-1-3-6-15)19-8-4-7-16-14-26-12-11-18(16)19/h4-5,7-14H,1-3,6H2.
What are the key properties of 5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline?
5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline has a molecular weight of 353.39 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline is sourced from PubChem (CID 118124274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).