4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol

C17H14F2O2 — CID 82915423

IUPAC4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(OCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H14F2O2/c18-16-8-7-14(11-17(16)19)12-21-15-6-3-5-13(10-15)4-1-2-9-20/h3,5-8,10-11,20H,2,9,12H2
InChIKeyFJBOWSSKSFHEER-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.28
Rot. Bonds4

About 4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol

4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol (PubChem CID 82915423) has the molecular formula C17H14F2O2 and a molecular weight of 288.29 g/mol. Its IUPAC name is 4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol
PubChem CID82915423
Molecular FormulaC17H14F2O2
Molecular Weight288.29 g/mol
Exact Mass288.10
IUPAC Name4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(OCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H14F2O2/c18-16-8-7-14(11-17(16)19)12-21-15-6-3-5-13(10-15)4-1-2-9-20/h3,5-8,10-11,20H,2,9,12H2
InChIKeyFJBOWSSKSFHEER-UHFFFAOYSA-N
XLogP3.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.28
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

4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 60801313
4-[3-[(2-chloro-3-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 115983986
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382
4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 60801476
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261
4-[3-[(4-fluoro-2-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 114348429
3-[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 103049220
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82914835
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol (CID 82915423) is 4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol is OCCC#Cc1cccc(OCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol?
The InChIKey is FJBOWSSKSFHEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O2/c18-16-8-7-14(11-17(16)19)12-21-15-6-3-5-13(10-15)4-1-2-9-20/h3,5-8,10-11,20H,2,9,12H2.
What are the key properties of 4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol?
4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol has a molecular weight of 288.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 82915423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).