2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol

C14H17FO — CID 104809630

IUPAC2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol
SMILESCC#CCCC(C)(O)c1ccc(C)c(F)c1
InChIInChI=1S/C14H17FO/c1-4-5-6-9-14(3,16)12-8-7-11(2)13(15)10-12/h7-8,10,16H,6,9H2,1-3H3
InChIKeyNZXUHZQRTZGWBO-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.15
Rot. Bonds3

About 2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol

2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol (PubChem CID 104809630) has the molecular formula C14H17FO and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol
PubChem CID104809630
Molecular FormulaC14H17FO
Molecular Weight220.29 g/mol
Exact Mass220.13
IUPAC Name2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol
SMILESCC#CCCC(C)(O)c1ccc(C)c(F)c1
InChIInChI=1S/C14H17FO/c1-4-5-6-9-14(3,16)12-8-7-11(2)13(15)10-12/h7-8,10,16H,6,9H2,1-3H3
InChIKeyNZXUHZQRTZGWBO-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol (CID 104809630) is 2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol is CC#CCCC(C)(O)c1ccc(C)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol?
The InChIKey is NZXUHZQRTZGWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO/c1-4-5-6-9-14(3,16)12-8-7-11(2)13(15)10-12/h7-8,10,16H,6,9H2,1-3H3.
What are the key properties of 2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol?
2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol has a molecular weight of 220.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol is sourced from PubChem (CID 104809630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).