3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol

C17H19FO2 — CID 79561131

IUPAC3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)ccc1OCC1CC2CCC1C2
InChIInChI=1S/C17H19FO2/c18-16-5-6-17(14(10-16)2-1-7-19)20-11-15-9-12-3-4-13(15)8-12/h5-6,10,12-13,15,19H,3-4,7-9,11H2
InChIKeyBZCUENOQYLMNJR-UHFFFAOYSA-N
MW274.33 g/mol
LogP2.98
Rot. Bonds3

About 3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol

3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 79561131) has the molecular formula C17H19FO2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID79561131
Molecular FormulaC17H19FO2
Molecular Weight274.33 g/mol
Exact Mass274.14
IUPAC Name3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)ccc1OCC1CC2CCC1C2
InChIInChI=1S/C17H19FO2/c18-16-5-6-17(14(10-16)2-1-7-19)20-11-15-9-12-3-4-13(15)8-12/h5-6,10,12-13,15,19H,3-4,7-9,11H2
InChIKeyBZCUENOQYLMNJR-UHFFFAOYSA-N
XLogP2.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanylmethoxy)-4-fluorobenzoic acid
CID 107014523
1-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]butan-2-amine
CID 107701303
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane
CID 114675522
3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol
CID 64731121
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-methylphenyl]methanol
CID 79552519
3-[5-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 103411388
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-fluorobenzenesulfonamide
CID 79558786
3-[4-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 103136462
[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3,5-difluorophenyl]methanol
CID 79887957
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorobenzonitrile
CID 79552038
3-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 65095366
2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
CID 55197478

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol (CID 79561131) is 3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol is OCC#Cc1cc(F)ccc1OCC1CC2CCC1C2.
What is the InChIKey of 3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is BZCUENOQYLMNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO2/c18-16-5-6-17(14(10-16)2-1-7-19)20-11-15-9-12-3-4-13(15)8-12/h5-6,10,12-13,15,19H,3-4,7-9,11H2.
What are the key properties of 3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol?
3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 274.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79561131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).