3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline

C18H10ClF6N — CID 11552849

IUPAC3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline
SMILESFC(F)C(F)(F)C(F)(F)c1c(-c2ccc(Cl)cc2)ncc2ccccc12
InChIInChI=1S/C18H10ClF6N/c19-12-7-5-10(6-8-12)15-14(17(22,23)18(24,25)16(20)21)13-4-2-1-3-11(13)9-26-15/h1-9,16H
InChIKeyHYLLUABGDIJCOV-UHFFFAOYSA-N
MW389.73 g/mol
LogP6.55
Rot. Bonds4

About 3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline

3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline (PubChem CID 11552849) has the molecular formula C18H10ClF6N and a molecular weight of 389.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline
PubChem CID11552849
Molecular FormulaC18H10ClF6N
Molecular Weight389.73 g/mol
Exact Mass389.04
IUPAC Name3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline
SMILESFC(F)C(F)(F)C(F)(F)c1c(-c2ccc(Cl)cc2)ncc2ccccc12
InChIInChI=1S/C18H10ClF6N/c19-12-7-5-10(6-8-12)15-14(17(22,23)18(24,25)16(20)21)13-4-2-1-3-11(13)9-26-15/h1-9,16H
InChIKeyHYLLUABGDIJCOV-UHFFFAOYSA-N
XLogP6.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.73
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Chlorobenzo(f)isoquinoline
CID 11401613
3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
2-(4'-Chlorobenzyl)pyridine
CID 78054
Isoquinoline, 1-chloro-
CID 140539
7-Chloro-3-pyridin-4-yl-quinoline
CID 10354294
4-Chloro-7-(trifluoromethyl)quinoline
CID 67668
4-Chloro-8-(trifluoromethyl)quinoline
CID 90262
2-(4-Chlorophenyl)-2-(5-(trifluoromethyl)pyridin-2-yl)acetonitrile (20)
CID 56604850
3-[Chloro-bis-(4-chloro-phenyl)-methyl]-pyridine: (Hydrochloride)
CID 22768057
1-(Difluoromethyl)isoquinoline
CID 68584414
4-Chloro-6,8-difluoroquinoline
CID 2736502

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline?
The IUPAC name of 3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline (CID 11552849) is 3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline?
The canonical SMILES for 3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline is FC(F)C(F)(F)C(F)(F)c1c(-c2ccc(Cl)cc2)ncc2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline?
The InChIKey is HYLLUABGDIJCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF6N/c19-12-7-5-10(6-8-12)15-14(17(22,23)18(24,25)16(20)21)13-4-2-1-3-11(13)9-26-15/h1-9,16H.
What are the key properties of 3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline?
3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline has a molecular weight of 389.73 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(1,1,2,2,3,3-hexafluoropropyl)isoquinoline is sourced from PubChem (CID 11552849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).