3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol

C16H19FO3 — CID 114675262

IUPAC3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol
SMILESCOC1CCCC(Oc2cc(C#CCO)ccc2F)C1
InChIInChI=1S/C16H19FO3/c1-19-13-5-2-6-14(11-13)20-16-10-12(4-3-9-18)7-8-15(16)17/h7-8,10,13-14,18H,2,5-6,9,11H2,1H3
InChIKeyOTGTWFNJOBXJTR-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.51
Rot. Bonds3

About 3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol

3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol (PubChem CID 114675262) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol
PubChem CID114675262
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol
SMILESCOC1CCCC(Oc2cc(C#CCO)ccc2F)C1
InChIInChI=1S/C16H19FO3/c1-19-13-5-2-6-14(11-13)20-16-10-12(4-3-9-18)7-8-15(16)17/h7-8,10,13-14,18H,2,5-6,9,11H2,1H3
InChIKeyOTGTWFNJOBXJTR-UHFFFAOYSA-N
XLogP2.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol (CID 114675262) is 3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol is COC1CCCC(Oc2cc(C#CCO)ccc2F)C1.
What is the InChIKey of 3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol?
The InChIKey is OTGTWFNJOBXJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-19-13-5-2-6-14(11-13)20-16-10-12(4-3-9-18)7-8-15(16)17/h7-8,10,13-14,18H,2,5-6,9,11H2,1H3.
What are the key properties of 3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol?
3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol has a molecular weight of 278.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114675262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).