4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol

C10H11FO — CID 123696469

IUPAC4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol
SMILESOCCC#CC1=CCC(F)C=C1
InChIInChI=1S/C10H11FO/c11-10-6-4-9(5-7-10)3-1-2-8-12/h4-6,10,12H,2,7-8H2
InChIKeyFCKYLKFGCICZQI-UHFFFAOYSA-N
MW166.19 g/mol
LogP1.60
Rot. Bonds1

About 4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol

4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol (PubChem CID 123696469) has the molecular formula C10H11FO and a molecular weight of 166.19 g/mol. Its IUPAC name is 4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol
PubChem CID123696469
Molecular FormulaC10H11FO
Molecular Weight166.19 g/mol
Exact Mass166.08
IUPAC Name4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol
SMILESOCCC#CC1=CCC(F)C=C1
InChIInChI=1S/C10H11FO/c11-10-6-4-9(5-7-10)3-1-2-8-12/h4-6,10,12H,2,7-8H2
InChIKeyFCKYLKFGCICZQI-UHFFFAOYSA-N
XLogP1.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-7-fluoro-4-methylideneocta-5,7-dien-2-yn-1-ol
CID 89722229
6-(4-Fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol
CID 129214942
7-(2-Fluoro-4-methylcyclobuta-1,3-dien-1-yl)hepta-4,6-diyn-1-ol
CID 134394940
2-(4-Fluorocyclohexa-1,5-dien-1-yl)ethanol
CID 141814839
(7E)-8-fluoro-6-methyldeca-7,9-dien-3-yn-1-ol
CID 146209361
(5Z)-7-(fluoromethyl)-4-methylideneocta-5,7-dien-2-yn-1-ol
CID 170789294
2-(5-Fluorocyclohexa-1,5-dien-1-yl)ethanol
CID 173047309
3-(2-Fluorocyclohexa-1,5-dien-1-yl)propan-1-ol
CID 144436541
3-Cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol
CID 15965698
3-Phenylprop-2-yn-1-ol;tungsten
CID 57940241
4-Cyclohexa-2,4-dien-1-ylidenebutan-1-ol
CID 118691391
3-Cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane
CID 143442140

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol?
The IUPAC name of 4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol (CID 123696469) is 4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol is OCCC#CC1=CCC(F)C=C1.
What is the InChIKey of 4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol?
The InChIKey is FCKYLKFGCICZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO/c11-10-6-4-9(5-7-10)3-1-2-8-12/h4-6,10,12H,2,7-8H2.
What are the key properties of 4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol?
4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol has a molecular weight of 166.19 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorocyclohexa-1,5-dien-1-yl)but-3-yn-1-ol is sourced from PubChem (CID 123696469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).