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

C26H16F3N — CID 166440360

IUPAC1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2ccc3ccccc3c2-c2nccc3ccccc23)cc1
InChIInChI=1S/C26H16F3N/c27-26(28,29)20-12-9-19(10-13-20)22-14-11-17-5-1-3-7-21(17)24(22)25-23-8-4-2-6-18(23)15-16-30-25/h1-16H
InChIKeyWUTVQIXBODMVII-UHFFFAOYSA-N
MW399.42 g/mol
LogP7.74
Rot. Bonds2

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

1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline (PubChem CID 166440360) has the molecular formula C26H16F3N and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline
PubChem CID166440360
Molecular FormulaC26H16F3N
Molecular Weight399.42 g/mol
Exact Mass399.12
IUPAC Name1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2ccc3ccccc3c2-c2nccc3ccccc23)cc1
InChIInChI=1S/C26H16F3N/c27-26(28,29)20-12-9-19(10-13-20)22-14-11-17-5-1-3-7-21(17)24(22)25-23-8-4-2-6-18(23)15-16-30-25/h1-16H
InChIKeyWUTVQIXBODMVII-UHFFFAOYSA-N
XLogP7.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzo(F)Quinoline
CID 6796
Phenanthridine
CID 9189
Benzo(h)quinoline
CID 9191
3-Methylisoquinoline
CID 14306
4-Chlorobenzo(f)isoquinoline
CID 11401613
3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
1-Methylisoquinoline
CID 15592
3-((E)-Styryl)-quinoline
CID 10243001
Dibenzo(f,h)quinoxaline
CID 252644
1-methyl-4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium
CID 5758582
(Isoquinolinemethylene)indane 30a
CID 6539812

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline?
The IUPAC name of 1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline (CID 166440360) is 1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline.
What is the SMILES notation for 1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline?
The canonical SMILES for 1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline is FC(F)(F)c1ccc(-c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.
What is the InChIKey of 1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline?
The InChIKey is WUTVQIXBODMVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N/c27-26(28,29)20-12-9-19(10-13-20)22-14-11-17-5-1-3-7-21(17)24(22)25-23-8-4-2-6-18(23)15-16-30-25/h1-16H.
What are the key properties of 1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline?
1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline has a molecular weight of 399.42 g/mol, XLogP of 7.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline is sourced from PubChem (CID 166440360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).