5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride

C12H9Cl2FO — CID 175839598

IUPAC5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride
SMILESC#Cc1c(F)ccc2cc(O)ccc12.Cl.Cl
InChIInChI=1S/C12H7FO.2ClH/c1-2-10-11-5-4-9(14)7-8(11)3-6-12(10)13;;/h1,3-7,14H;2*1H
InChIKeyRDUPKQGCCJZZRJ-UHFFFAOYSA-N
MW259.11 g/mol
LogP3.51
Rot. Bonds

About 5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride

5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride (PubChem CID 175839598) has the molecular formula C12H9Cl2FO and a molecular weight of 259.11 g/mol. Its IUPAC name is 5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride.

Molecular Properties

Compound Name5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride
PubChem CID175839598
Molecular FormulaC12H9Cl2FO
Molecular Weight259.11 g/mol
Exact Mass258.00
IUPAC Name5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride
SMILESC#Cc1c(F)ccc2cc(O)ccc12.Cl.Cl
InChIInChI=1S/C12H7FO.2ClH/c1-2-10-11-5-4-9(14)7-8(11)3-6-12(10)13;;/h1,3-7,14H;2*1H
InChIKeyRDUPKQGCCJZZRJ-UHFFFAOYSA-N
XLogP3.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride?
The IUPAC name of 5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride (CID 175839598) is 5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride.
What is the SMILES notation for 5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride?
The canonical SMILES for 5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride is C#Cc1c(F)ccc2cc(O)ccc12.Cl.Cl.
What is the InChIKey of 5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride?
The InChIKey is RDUPKQGCCJZZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FO.2ClH/c1-2-10-11-5-4-9(14)7-8(11)3-6-12(10)13;;/h1,3-7,14H;2*1H.
What are the key properties of 5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride?
5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride has a molecular weight of 259.11 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride is sourced from PubChem (CID 175839598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).