4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol

C13H12F4O3 — CID 81326442

IUPAC4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(OCCOC(F)(F)F)c1
InChIInChI=1S/C13H12F4O3/c14-11-7-10(3-1-2-4-18)8-12(9-11)19-5-6-20-13(15,16)17/h7-9,18H,2,4-6H2
InChIKeyBBWAZDUJMRUWTD-UHFFFAOYSA-N
MW292.23 g/mol
LogP2.47
Rot. Bonds5

About 4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol

4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol (PubChem CID 81326442) has the molecular formula C13H12F4O3 and a molecular weight of 292.23 g/mol. Its IUPAC name is 4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol
PubChem CID81326442
Molecular FormulaC13H12F4O3
Molecular Weight292.23 g/mol
Exact Mass292.07
IUPAC Name4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(OCCOC(F)(F)F)c1
InChIInChI=1S/C13H12F4O3/c14-11-7-10(3-1-2-4-18)8-12(9-11)19-5-6-20-13(15,16)17/h7-9,18H,2,4-6H2
InChIKeyBBWAZDUJMRUWTD-UHFFFAOYSA-N
XLogP2.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
CID 81325741
4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 81325821
4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol
CID 103411409
4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
CID 81326130
4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 82923384
3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
CID 81314113
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326046
4-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
3-[3-(2-cyclopropylethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81325890
3-[3-fluoro-5-(2-propoxyethoxy)phenyl]prop-2-yn-1-ol
CID 106455448
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol (CID 81326442) is 4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(OCCOC(F)(F)F)c1.
What is the InChIKey of 4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol?
The InChIKey is BBWAZDUJMRUWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O3/c14-11-7-10(3-1-2-4-18)8-12(9-11)19-5-6-20-13(15,16)17/h7-9,18H,2,4-6H2.
What are the key properties of 4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol has a molecular weight of 292.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 81326442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).