3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol

C17H21FO2 — CID 79710418

IUPAC3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol
SMILESCC1CCCC(OCc2cc(F)cc(C#CCO)c2)C1
InChIInChI=1S/C17H21FO2/c1-13-4-2-6-17(8-13)20-12-15-9-14(5-3-7-19)10-16(18)11-15/h9-11,13,17,19H,2,4,6-8,12H2,1H3
InChIKeyNIXAVCOBFRHWPA-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.26
Rot. Bonds3

About 3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol

3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol (PubChem CID 79710418) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol
PubChem CID79710418
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol
SMILESCC1CCCC(OCc2cc(F)cc(C#CCO)c2)C1
InChIInChI=1S/C17H21FO2/c1-13-4-2-6-17(8-13)20-12-15-9-14(5-3-7-19)10-16(18)11-15/h9-11,13,17,19H,2,4,6-8,12H2,1H3
InChIKeyNIXAVCOBFRHWPA-UHFFFAOYSA-N
XLogP3.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol (CID 79710418) is 3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol is CC1CCCC(OCc2cc(F)cc(C#CCO)c2)C1.
What is the InChIKey of 3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is NIXAVCOBFRHWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2/c1-13-4-2-6-17(8-13)20-12-15-9-14(5-3-7-19)10-16(18)11-15/h9-11,13,17,19H,2,4,6-8,12H2,1H3.
What are the key properties of 3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 276.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79710418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).