1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol

C12H12BrFO — CID 104809446

IUPAC1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1cc(Br)ccc1F
InChIInChI=1S/C12H12BrFO/c1-2-3-4-5-12(15)10-8-9(13)6-7-11(10)14/h6-8,12,15H,4-5H2,1H3
InChIKeyFJZHNVRXEGIZCV-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.43
Rot. Bonds3

About 1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol

1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol (PubChem CID 104809446) has the molecular formula C12H12BrFO and a molecular weight of 271.13 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol
PubChem CID104809446
Molecular FormulaC12H12BrFO
Molecular Weight271.13 g/mol
Exact Mass270.01
IUPAC Name1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1cc(Br)ccc1F
InChIInChI=1S/C12H12BrFO/c1-2-3-4-5-12(15)10-8-9(13)6-7-11(10)14/h6-8,12,15H,4-5H2,1H3
InChIKeyFJZHNVRXEGIZCV-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dibromophenyl)hex-4-yn-1-ol
CID 107947793
1-(2-bromo-3-fluorophenyl)hex-4-yn-1-ol
CID 115833631
1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol
CID 115833622
1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol
CID 104809657
CID 87630182
CID 87630182
1-(5-bromo-2-fluorophenyl)-2-chloroethanol
CID 83001576
1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-ol
CID 79743269
1-(5-bromo-2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]propan-1-ol
CID 82074034
1-(5-bromo-2-fluorophenyl)-3-(2-methylphenyl)propan-1-ol
CID 105113659
1-(5-bromo-2-fluorophenyl)-2-(ethylamino)ethanol
CID 62774880
2-(5-bromo-2-fluorophenyl)propan-1-ol
CID 82972861
1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol
CID 114329886

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol (CID 104809446) is 1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol is CC#CCCC(O)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol?
The InChIKey is FJZHNVRXEGIZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO/c1-2-3-4-5-12(15)10-8-9(13)6-7-11(10)14/h6-8,12,15H,4-5H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol?
1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol has a molecular weight of 271.13 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol is sourced from PubChem (CID 104809446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).