3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol

C16H12F2O2 — CID 63269923

IUPAC3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccccc1COc1cc(F)ccc1F
InChIInChI=1S/C16H12F2O2/c17-14-7-8-15(18)16(10-14)20-11-13-5-2-1-4-12(13)6-3-9-19/h1-2,4-5,7-8,10,19H,9,11H2
InChIKeyIBTOAEVWYMNJJV-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.89
Rot. Bonds3

About 3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol

3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 63269923) has the molecular formula C16H12F2O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
PubChem CID63269923
Molecular FormulaC16H12F2O2
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccccc1COc1cc(F)ccc1F
InChIInChI=1S/C16H12F2O2/c17-14-7-8-15(18)16(10-14)20-11-13-5-2-1-4-12(13)6-3-9-19/h1-2,4-5,7-8,10,19H,9,11H2
InChIKeyIBTOAEVWYMNJJV-UHFFFAOYSA-N
XLogP2.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 63269968
4-[2-[(2,3-difluorophenoxy)methyl]phenyl]but-3-yn-1-ol
CID 63037486
3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60800589
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(2-fluorophenyl)methoxy]benzene
CID 60801386
3-[2-[(5-fluoro-2-methylphenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 105374454
2-[(2,5-difluorophenoxy)methyl]benzenecarboximidamide
CID 55168136
3-[2-(4-fluorophenoxy)phenyl]prop-2-yn-1-ol
CID 21322376
3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 107051631
3-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 106868906
3-[2-fluoro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348433
3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 114857333
3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885336

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol (CID 63269923) is 3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol is OCC#Cc1ccccc1COc1cc(F)ccc1F.
What is the InChIKey of 3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is IBTOAEVWYMNJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O2/c17-14-7-8-15(18)16(10-14)20-11-13-5-2-1-4-12(13)6-3-9-19/h1-2,4-5,7-8,10,19H,9,11H2.
What are the key properties of 3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol?
3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 274.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63269923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).