3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol

C14H7F6NO — CID 160756573

IUPAC3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol
SMILESOC1=C(c2nccc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C14H7F6NO/c15-12(16)9(11(22)13(17,18)14(12,19)20)10-8-4-2-1-3-7(8)5-6-21-10/h1-6,22H
InChIKeyDUKVTLRNWFSUTR-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.42
Rot. Bonds1

About 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol

3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol (PubChem CID 160756573) has the molecular formula C14H7F6NO and a molecular weight of 319.20 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol
PubChem CID160756573
Molecular FormulaC14H7F6NO
Molecular Weight319.20 g/mol
Exact Mass319.04
IUPAC Name3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol
SMILESOC1=C(c2nccc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C14H7F6NO/c15-12(16)9(11(22)13(17,18)14(12,19)20)10-8-4-2-1-3-7(8)5-6-21-10/h1-6,22H
InChIKeyDUKVTLRNWFSUTR-UHFFFAOYSA-N
XLogP4.42
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol with MolForge

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Launch Full Analysis

Related Compounds

carbanide;iridium;1-phenylisoquinoline
CID 166502152
6-isoquinolin-1-yl-1,3,5-triazine-2,4-diamine
CID 10130944
ethane;isoquinolin-1-ylmethanamine
CID 145267324
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
(3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol
CID 79601052
(2-isoquinolin-1-ylpyrimidin-4-yl)methanamine
CID 63948055
1-(4-pyridin-2-ylphenyl)isoquinoline
CID 58947156
chloroplatinum(1+);1-(3-isoquinolin-1-ylbenzene-2-id-1-yl)isoquinoline
CID 21024818
1-(4-ethylphenyl)isoquinoline
CID 58184660
ethane;isoquinolin-1-ylhydrazine
CID 142316933
(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methanol
CID 63947643
1-isoquinolin-1-yl-2-methylisoquinolin-2-ium
CID 102203995

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol?
The IUPAC name of 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol (CID 160756573) is 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol.
What is the SMILES notation for 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol?
The canonical SMILES for 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol is OC1=C(c2nccc3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol?
The InChIKey is DUKVTLRNWFSUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6NO/c15-12(16)9(11(22)13(17,18)14(12,19)20)10-8-4-2-1-3-7(8)5-6-21-10/h1-6,22H.
What are the key properties of 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol?
3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol has a molecular weight of 319.20 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5-hexafluoro-2-isoquinolin-1-ylcyclopenten-1-ol is sourced from PubChem (CID 160756573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).