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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Related Compounds

N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 86687370
5-(1,2,3,6-tetrahydropyridin-4-yl)isoquinoline
CID 62813158
N-[3-(trifluoromethyl)phenyl]isoquinolin-5-amine
CID 170512982
5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene;N-pyrazin-2-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrochloride
CID 158077306
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11664295
4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106517522
isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174522650
isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174578990
5-[2-(3-methylimidazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide
CID 71586705
2-isoquinolin-5-ylaniline
CID 62812627
2-(4-isoquinolin-5-ylphenyl)-2-methylpropanamide
CID 50975662
5-pyrimidin-5-ylisoquinoline
CID 141337488

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).