1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol

C12H12BrClO — CID 104809657

IUPAC1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H12BrClO/c1-2-3-4-5-12(15)10-7-6-9(14)8-11(10)13/h6-8,12,15H,4-5H2,1H3
InChIKeyYIVHNTCKGGRWJC-UHFFFAOYSA-N
MW287.58 g/mol
LogP3.94
Rot. Bonds3

About 1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol

1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol (PubChem CID 104809657) has the molecular formula C12H12BrClO and a molecular weight of 287.58 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol
PubChem CID104809657
Molecular FormulaC12H12BrClO
Molecular Weight287.58 g/mol
Exact Mass285.98
IUPAC Name1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H12BrClO/c1-2-3-4-5-12(15)10-7-6-9(14)8-11(10)13/h6-8,12,15H,4-5H2,1H3
InChIKeyYIVHNTCKGGRWJC-UHFFFAOYSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.58
LogP ≤ 53.94
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-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol
CID 104809446
1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190717
1-(2-bromo-3-fluorophenyl)hex-4-yn-1-ol
CID 115833631
1-(2,3-dichlorophenyl)hex-4-yn-1-ol
CID 104809418
1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol
CID 115833622
(1S,2R)-1-amino-1-(2-bromo-4-chlorophenyl)pentan-2-ol;hydrochloride
CID 171267737
(2-bromo-4-chlorophenyl)-(2,5-dibromophenyl)methanol
CID 114024842
2-bromo-4-chloro-N-pent-3-ynylaniline
CID 104807292
1-(2,6-dimethyl-3-pyridinyl)hex-4-yn-1-ol
CID 105126569
1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol
CID 114329886
(2-bromo-4-chlorophenyl)-(2,5-dibromo-4-methylphenyl)methanol
CID 107991315

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol (CID 104809657) is 1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol is CC#CCCC(O)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol?
The InChIKey is YIVHNTCKGGRWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO/c1-2-3-4-5-12(15)10-7-6-9(14)8-11(10)13/h6-8,12,15H,4-5H2,1H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol?
1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol has a molecular weight of 287.58 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol is sourced from PubChem (CID 104809657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).