1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol

C12H12BrFO — CID 115831811

IUPAC1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol
SMILESC#CCCCC(O)c1cc(F)ccc1Br
InChIInChI=1S/C12H12BrFO/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13/h1,6-8,12,15H,3-5H2
InChIKeyUYVOCWAUVZRYJP-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.43
Rot. Bonds4

About 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol

1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol (PubChem CID 115831811) has the molecular formula C12H12BrFO and a molecular weight of 271.13 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol
PubChem CID115831811
Molecular FormulaC12H12BrFO
Molecular Weight271.13 g/mol
Exact Mass270.01
IUPAC Name1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol
SMILESC#CCCCC(O)c1cc(F)ccc1Br
InChIInChI=1S/C12H12BrFO/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13/h1,6-8,12,15H,3-5H2
InChIKeyUYVOCWAUVZRYJP-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-5-fluorophenyl)-N-methylhex-5-yn-1-amine
CID 105033728
2-amino-1-(2-bromo-5-fluorophenyl)ethanol
CID 83714678
1-(5-fluoro-2-methylphenyl)pent-4-yn-1-ol
CID 63657486
1-(2-bromo-5-fluorophenyl)pent-4-en-1-ol
CID 115804823
(1S)-1-(2-bromo-5-fluorophenyl)propan-1-ol
CID 103920536
1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol
CID 115779984
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-5-fluorophenyl)ethanol
CID 115826503
1-(2-bromo-5-fluorophenyl)-2-(3-chloro-2-fluorophenyl)ethanol
CID 102867515
1-(2,5-dibromophenyl)hex-5-ynylhydrazine
CID 105333449
1-(2-bromo-5-fluorophenyl)-2-(2,5-dichlorophenyl)ethanol
CID 115802037
1-(2-bromo-5-fluorophenyl)-2-(3,4-dimethylphenyl)ethanol
CID 63018417
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol (CID 115831811) is 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol is C#CCCCC(O)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol?
The InChIKey is UYVOCWAUVZRYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13/h1,6-8,12,15H,3-5H2.
What are the key properties of 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol?
1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol has a molecular weight of 271.13 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol is sourced from PubChem (CID 115831811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).