1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol

C10H8BrFO2 — CID 87371395

IUPAC1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol
SMILESC#CC(O)C(Br)Oc1ccc(F)cc1
InChIInChI=1S/C10H8BrFO2/c1-2-9(13)10(11)14-8-5-3-7(12)4-6-8/h1,3-6,9-10,13H
InChIKeyJFDLXOGDXXTBTK-UHFFFAOYSA-N
MW259.07 g/mol
LogP1.92
Rot. Bonds3

About 1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol

1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol (PubChem CID 87371395) has the molecular formula C10H8BrFO2 and a molecular weight of 259.07 g/mol. Its IUPAC name is 1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol.

Molecular Properties

Compound Name1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol
PubChem CID87371395
Molecular FormulaC10H8BrFO2
Molecular Weight259.07 g/mol
Exact Mass257.97
IUPAC Name1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol
SMILESC#CC(O)C(Br)Oc1ccc(F)cc1
InChIInChI=1S/C10H8BrFO2/c1-2-9(13)10(11)14-8-5-3-7(12)4-6-8/h1,3-6,9-10,13H
InChIKeyJFDLXOGDXXTBTK-UHFFFAOYSA-N
XLogP1.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-(4-fluorophenoxy)ethanol
CID 174637164
1-(4-fluorophenoxy)ethanamine
CID 68874100
2-(4-fluorophenoxy)propanoic acid
CID 3872140
(4-fluorophenyl) hypobromite
CID 19745276
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
[(1R)-1-(4-fluorophenyl)prop-2-ynyl] acetate
CID 101256864
(2S)-2-(4-fluorophenoxy)-3-methoxypropan-1-ol
CID 129408269
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111678080
2-(4-bromophenyl)-2-(4-fluorophenoxy)acetic acid
CID 67078978
2-(4-fluorophenyl)-1-(4-propan-2-yloxyphenyl)ethanol
CID 61087614
(2R)-2-(4-fluorophenoxy)-2-phenylacetic acid
CID 42252726
N-cyano-2-(4-fluorophenoxy)propanamide
CID 79193914

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol?
The IUPAC name of 1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol (CID 87371395) is 1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol.
What is the SMILES notation for 1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol?
The canonical SMILES for 1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol is C#CC(O)C(Br)Oc1ccc(F)cc1.
What is the InChIKey of 1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol?
The InChIKey is JFDLXOGDXXTBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO2/c1-2-9(13)10(11)14-8-5-3-7(12)4-6-8/h1,3-6,9-10,13H.
What are the key properties of 1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol?
1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol has a molecular weight of 259.07 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4-fluorophenoxy)but-3-yn-2-ol is sourced from PubChem (CID 87371395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).