1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol

C12H11BrF2O — CID 115833622

IUPAC1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H11BrF2O/c1-2-3-4-5-11(16)12-9(14)6-8(13)7-10(12)15/h6-7,11,16H,4-5H2,1H3
InChIKeyXAKFSDWNRPLBJD-UHFFFAOYSA-N
MW289.12 g/mol
LogP3.56
Rot. Bonds3

About 1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol

1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol (PubChem CID 115833622) has the molecular formula C12H11BrF2O and a molecular weight of 289.12 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol
PubChem CID115833622
Molecular FormulaC12H11BrF2O
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H11BrF2O/c1-2-3-4-5-11(16)12-9(14)6-8(13)7-10(12)15/h6-7,11,16H,4-5H2,1H3
InChIKeyXAKFSDWNRPLBJD-UHFFFAOYSA-N
XLogP3.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 53.56
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-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol
CID 104809446
1-(2-bromo-3-fluorophenyl)hex-4-yn-1-ol
CID 115833631
1-(2,4-dibromophenyl)hex-4-yn-1-ol
CID 107947793
1-(2,6-dimethylphenyl)hex-4-yn-1-ol
CID 104809723
1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol
CID 104809657
1-(5-bromothiophen-3-yl)hex-4-yn-1-ol
CID 105126513
(1R,2S)-1-amino-1-(4-bromo-2,6-difluorophenyl)pentan-2-ol
CID 171263004
1-(4-bromo-2,6-difluorophenyl)-2-(3-bromo-5-fluorophenyl)ethanol
CID 115822678
1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 115837980
1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol
CID 104809376
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol
CID 104583639

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol (CID 115833622) is 1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol is CC#CCCC(O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol?
The InChIKey is XAKFSDWNRPLBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O/c1-2-3-4-5-11(16)12-9(14)6-8(13)7-10(12)15/h6-7,11,16H,4-5H2,1H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol?
1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol has a molecular weight of 289.12 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol is sourced from PubChem (CID 115833622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).