1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol

C17H23FO — CID 146003484

IUPAC1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol
SMILESCCCCCCC(C)(O)C#Cc1ccc(F)cc1C
InChIInChI=1S/C17H23FO/c1-4-5-6-7-11-17(3,19)12-10-15-8-9-16(18)13-14(15)2/h8-9,13,19H,4-7,11H2,1-3H3
InChIKeyPZTYTKKTCPLXOL-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.21
Rot. Bonds5

About 1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol

1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol (PubChem CID 146003484) has the molecular formula C17H23FO and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol
PubChem CID146003484
Molecular FormulaC17H23FO
Molecular Weight262.37 g/mol
Exact Mass262.17
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol
SMILESCCCCCCC(C)(O)C#Cc1ccc(F)cc1C
InChIInChI=1S/C17H23FO/c1-4-5-6-7-11-17(3,19)12-10-15-8-9-16(18)13-14(15)2/h8-9,13,19H,4-7,11H2,1-3H3
InChIKeyPZTYTKKTCPLXOL-UHFFFAOYSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol (CID 146003484) is 1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol is CCCCCCC(C)(O)C#Cc1ccc(F)cc1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol?
The InChIKey is PZTYTKKTCPLXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO/c1-4-5-6-7-11-17(3,19)12-10-15-8-9-16(18)13-14(15)2/h8-9,13,19H,4-7,11H2,1-3H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol?
1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol has a molecular weight of 262.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol is sourced from PubChem (CID 146003484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).