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

C16H11F3O2 — CID 63269968

IUPAC3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)ccc1COc1cc(F)ccc1F
InChIInChI=1S/C16H11F3O2/c17-13-4-3-12(11(8-13)2-1-7-20)10-21-16-9-14(18)5-6-15(16)19/h3-6,8-9,20H,7,10H2
InChIKeyYRPSDRHQXBRMEF-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.03
Rot. Bonds3

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

3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 63269968) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID63269968
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)ccc1COc1cc(F)ccc1F
InChIInChI=1S/C16H11F3O2/c17-13-4-3-12(11(8-13)2-1-7-20)10-21-16-9-14(18)5-6-15(16)19/h3-6,8-9,20H,7,10H2
InChIKeyYRPSDRHQXBRMEF-UHFFFAOYSA-N
XLogP3.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.03
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]phenyl]prop-2-yn-1-ol
CID 63269923
3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 82007412
3-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 106868906
3-[2-(cyclobutyloxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 62141594
3-[5-fluoro-2-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 104564489
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
3-[2-fluoro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348433
3-[2-[(5-fluoro-2-methylphenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 105374454
3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60800589
3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 107051631
3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 64745980

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol (CID 63269968) is 3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol is OCC#Cc1cc(F)ccc1COc1cc(F)ccc1F.
What is the InChIKey of 3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is YRPSDRHQXBRMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2/c17-13-4-3-12(11(8-13)2-1-7-20)10-21-16-9-14(18)5-6-15(16)19/h3-6,8-9,20H,7,10H2.
What are the key properties of 3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 292.26 g/mol, XLogP of 3.03, 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]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63269968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).