3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol

C17H21FO2 — CID 64731121

IUPAC3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol
SMILESCC1CC(C)CC(Oc2ccc(F)cc2C#CCO)C1
InChIInChI=1S/C17H21FO2/c1-12-8-13(2)10-16(9-12)20-17-6-5-15(18)11-14(17)4-3-7-19/h5-6,11-13,16,19H,7-10H2,1-2H3
InChIKeyLRWSAZAXNJFIFJ-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.37
Rot. Bonds2

About 3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol

3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 64731121) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID64731121
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol
SMILESCC1CC(C)CC(Oc2ccc(F)cc2C#CCO)C1
InChIInChI=1S/C17H21FO2/c1-12-8-13(2)10-16(9-12)20-17-6-5-15(18)11-14(17)4-3-7-19/h5-6,11-13,16,19H,7-10H2,1-2H3
InChIKeyLRWSAZAXNJFIFJ-UHFFFAOYSA-N
XLogP3.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.37
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

3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol
CID 64731120
3-[5-fluoro-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol
CID 79907882
2-(3,5-dimethylcyclohexyl)oxy-4-fluoro-1-methylbenzene
CID 102990439
2-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]ethanamine
CID 107700340
[4-(3,5-dimethylcyclohexyl)oxy-3-fluorophenyl]methanol
CID 107690791
3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 64745980
3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 79561131
(3,5-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816432
5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
CID 63668713
3-[5-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 103411388
3-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 65095366
3-[4-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 103136462

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol (CID 64731121) is 3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol is CC1CC(C)CC(Oc2ccc(F)cc2C#CCO)C1.
What is the InChIKey of 3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is LRWSAZAXNJFIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2/c1-12-8-13(2)10-16(9-12)20-17-6-5-15(18)11-14(17)4-3-7-19/h5-6,11-13,16,19H,7-10H2,1-2H3.
What are the key properties of 3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol?
3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 276.35 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 64731121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).