1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol

C11H10BrFO — CID 115779984

IUPAC1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol
SMILESCC#CCC(O)c1cc(F)ccc1Br
InChIInChI=1S/C11H10BrFO/c1-2-3-4-11(14)9-7-8(13)5-6-10(9)12/h5-7,11,14H,4H2,1H3
InChIKeyLHBASDJAOADNCB-UHFFFAOYSA-N
MW257.10 g/mol
LogP3.04
Rot. Bonds2

About 1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol

1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol (PubChem CID 115779984) has the molecular formula C11H10BrFO and a molecular weight of 257.10 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol
PubChem CID115779984
Molecular FormulaC11H10BrFO
Molecular Weight257.10 g/mol
Exact Mass255.99
IUPAC Name1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol
SMILESCC#CCC(O)c1cc(F)ccc1Br
InChIInChI=1S/C11H10BrFO/c1-2-3-4-11(14)9-7-8(13)5-6-10(9)12/h5-7,11,14H,4H2,1H3
InChIKeyLHBASDJAOADNCB-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 53.04
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-(2,5-difluorophenyl)pent-3-yn-1-ol
CID 63673084
(1S)-1-(2-bromo-5-fluorophenyl)propan-1-ol
CID 103920536
2-amino-1-(2-bromo-5-fluorophenyl)ethanol
CID 83714678
1-(2-bromo-5-fluorophenyl)hex-5-yn-1-ol
CID 115831811
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
1-(2-bromo-5-fluorophenyl)-2-(3,4-dimethylphenyl)ethanol
CID 63018417
3-(2-bromo-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170825035
(2-bromo-5-fluorophenyl)-(4-fluoro-2-methylphenyl)methanol
CID 115794207
1-(2-bromo-5-fluorophenyl)pent-4-en-1-ol
CID 115804823
2-(aminomethyl)-1-(2-bromo-5-fluorophenyl)-3-methylbutan-1-ol
CID 65185842
4-(2-bromo-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878755
1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol
CID 115780031

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol (CID 115779984) is 1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol is CC#CCC(O)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol?
The InChIKey is LHBASDJAOADNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO/c1-2-3-4-11(14)9-7-8(13)5-6-10(9)12/h5-7,11,14H,4H2,1H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol?
1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol has a molecular weight of 257.10 g/mol, XLogP of 3.04, 2 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)pent-3-yn-1-ol is sourced from PubChem (CID 115779984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).