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

C16H19FO2 — CID 81325816

IUPAC3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol
SMILESCC1CCCC(Oc2cc(F)cc(C#CCO)c2)C1
InChIInChI=1S/C16H19FO2/c1-12-4-2-6-15(8-12)19-16-10-13(5-3-7-18)9-14(17)11-16/h9-12,15,18H,2,4,6-8H2,1H3
InChIKeyDMHCIZWZGUDLAG-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.13
Rot. Bonds2

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

3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol (PubChem CID 81325816) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol
PubChem CID81325816
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Name3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol
SMILESCC1CCCC(Oc2cc(F)cc(C#CCO)c2)C1
InChIInChI=1S/C16H19FO2/c1-12-4-2-6-15(8-12)19-16-10-13(5-3-7-18)9-14(17)11-16/h9-12,15,18H,2,4,6-8H2,1H3
InChIKeyDMHCIZWZGUDLAG-UHFFFAOYSA-N
XLogP3.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.13
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)oxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol (CID 81325816) is 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol is CC1CCCC(Oc2cc(F)cc(C#CCO)c2)C1.
What is the InChIKey of 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol?
The InChIKey is DMHCIZWZGUDLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2/c1-12-4-2-6-15(8-12)19-16-10-13(5-3-7-18)9-14(17)11-16/h9-12,15,18H,2,4,6-8H2,1H3.
What are the key properties of 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-ol has a molecular weight of 262.32 g/mol, XLogP of 3.13, 2 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)oxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 81325816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).