1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol

C11H10BrClO — CID 115799421

IUPAC1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol
SMILESC#CCCC(O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H10BrClO/c1-2-3-4-11(14)8-5-6-9(12)10(13)7-8/h1,5-7,11,14H,3-4H2
InChIKeyXFBSGSJZYVWOAV-UHFFFAOYSA-N
MW273.56 g/mol
LogP3.55
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol

1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol (PubChem CID 115799421) has the molecular formula C11H10BrClO and a molecular weight of 273.56 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol
PubChem CID115799421
Molecular FormulaC11H10BrClO
Molecular Weight273.56 g/mol
Exact Mass271.96
IUPAC Name1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol
SMILESC#CCCC(O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H10BrClO/c1-2-3-4-11(14)8-5-6-9(12)10(13)7-8/h1,5-7,11,14H,3-4H2
InChIKeyXFBSGSJZYVWOAV-UHFFFAOYSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.56
LogP ≤ 53.55
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-(4-bromo-3-chlorophenyl)-4-methylpent-4-en-1-ol
CID 115834495
1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780172
1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol
CID 115816867
1-(4-bromo-3-chlorophenyl)-2-(4-ethylphenyl)ethanol
CID 114980844
1-(4-bromo-3-chlorophenyl)-2-ethoxyethanol
CID 115818736
(1S)-1-phenylpent-4-yn-1-ol
CID 174532036
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863117
1-(4-methoxy-3-methylphenyl)pent-4-yn-1-ol
CID 63893974
1-(4-bromo-3-chlorophenyl)-2-(5-chloro-2-fluorophenyl)ethanol
CID 103053459
1-(4-bromo-3-chlorophenyl)-2-(3-bromothiophen-2-yl)ethanol
CID 115790843
1-(4-bromo-3-chlorophenyl)-2-(3-bromo-4-fluorophenyl)ethanol
CID 115779651
1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977017

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol (CID 115799421) is 1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol is C#CCCC(O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol?
The InChIKey is XFBSGSJZYVWOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO/c1-2-3-4-11(14)8-5-6-9(12)10(13)7-8/h1,5-7,11,14H,3-4H2.
What are the key properties of 1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol?
1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol has a molecular weight of 273.56 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol is sourced from PubChem (CID 115799421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).