1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol

C13H14F2O2 — CID 115831710

IUPAC1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol
SMILESC#CCCCC(O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H14F2O2/c1-2-3-4-8-12(16)10-6-5-7-11(9-10)17-13(14)15/h1,5-7,9,12-13,16H,3-4,8H2
InChIKeyHYZYFAOVYUNEHX-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.12
Rot. Bonds6

About 1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol

1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol (PubChem CID 115831710) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol
PubChem CID115831710
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol
SMILESC#CCCCC(O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H14F2O2/c1-2-3-4-8-12(16)10-6-5-7-11(9-10)17-13(14)15/h1,5-7,9,12-13,16H,3-4,8H2
InChIKeyHYZYFAOVYUNEHX-UHFFFAOYSA-N
XLogP3.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethoxy)phenyl]but-3-yn-1-ol
CID 115840010
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
1-[3-(difluoromethoxy)phenyl]pent-4-en-1-ol
CID 115804584
1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol
CID 115803658
1-[3-(difluoromethoxy)phenyl]oct-7-en-1-ol
CID 107012185
2-(2,3-dichlorophenyl)-1-[3-(difluoromethoxy)phenyl]ethanol
CID 107312488
1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropan-1-ol
CID 115800352
1-[3-(difluoromethoxy)phenyl]-2-(3,5-dimethylphenyl)ethanol
CID 114980286
2-(5-chloro-2-fluorophenyl)-1-[3-(difluoromethoxy)phenyl]ethanol
CID 103053453
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
3-amino-3-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 170874621

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol (CID 115831710) is 1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol is C#CCCCC(O)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol?
The InChIKey is HYZYFAOVYUNEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-2-3-4-8-12(16)10-6-5-7-11(9-10)17-13(14)15/h1,5-7,9,12-13,16H,3-4,8H2.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol?
1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol has a molecular weight of 240.25 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol is sourced from PubChem (CID 115831710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).