3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol

C16H11F3O2 — CID 82914917

IUPAC3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(OCc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C16H11F3O2/c17-14-6-3-11(8-16(14)19)10-21-13-5-4-12(2-1-7-20)15(18)9-13/h3-6,8-9,20H,7,10H2
InChIKeyFQLHUFFUSNZLHI-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.03
Rot. Bonds3

About 3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol

3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol (PubChem CID 82914917) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
PubChem CID82914917
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(OCc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C16H11F3O2/c17-14-6-3-11(8-16(14)19)10-21-13-5-4-12(2-1-7-20)15(18)9-13/h3-6,8-9,20H,7,10H2
InChIKeyFQLHUFFUSNZLHI-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-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202970
3-[2-fluoro-4-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202756
3-[2-fluoro-4-(2-fluoroethoxy)phenyl]prop-2-yn-1-ol
CID 80695113
3-[4-[(2,3-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202921
3-[2-fluoro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348433
3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65369091
2-chloro-4-[(3,4-difluorophenyl)methoxy]benzonitrile
CID 102674498
(1R)-1-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]ethanol
CID 107719922
3-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 82717242
3-[4-(2-butoxyethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65203245
3-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202424
3-[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]prop-2-yn-1-ol
CID 83137255

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol (CID 82914917) is 3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol is OCC#Cc1ccc(OCc2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is FQLHUFFUSNZLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2/c17-14-6-3-11(8-16(14)19)10-21-13-5-4-12(2-1-7-20)15(18)9-13/h3-6,8-9,20H,7,10H2.
What are the key properties of 3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol?
3-[4-[(3,4-difluorophenyl)methoxy]-2-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-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 82914917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).