1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol

C10H8BrFO — CID 130515808

IUPAC1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol
SMILESCC#CC(O)c1ccc(F)cc1Br
InChIInChI=1S/C10H8BrFO/c1-2-3-10(13)8-5-4-7(12)6-9(8)11/h4-6,10,13H,1H3
InChIKeyIHTCFXANKWMSNP-UHFFFAOYSA-N
MW243.07 g/mol
LogP2.64
Rot. Bonds1

About 1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol

1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol (PubChem CID 130515808) has the molecular formula C10H8BrFO and a molecular weight of 243.07 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol
PubChem CID130515808
Molecular FormulaC10H8BrFO
Molecular Weight243.07 g/mol
Exact Mass241.97
IUPAC Name1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol
SMILESCC#CC(O)c1ccc(F)cc1Br
InChIInChI=1S/C10H8BrFO/c1-2-3-10(13)8-5-4-7(12)6-9(8)11/h4-6,10,13H,1H3
InChIKeyIHTCFXANKWMSNP-UHFFFAOYSA-N
XLogP2.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 52.64
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

(1R)-1-(2-bromo-4-fluorophenyl)-2-methylpropan-1-ol
CID 130739633
1-(2-bromo-4-fluorophenyl)-2,2-difluoroethanol
CID 103947015
(1S)-1-(2-bromo-4-fluorophenyl)butan-1-ol
CID 103920530
(2-bromo-4-fluorophenyl)-(2,6-dimethoxyphenyl)methanol
CID 115838561
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
1-(2-bromo-4-fluorophenyl)hexan-1-ol
CID 115784379
1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171894881
(2-bromo-4-fluorophenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 61101513
(2-bromo-4-fluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanol
CID 81045240
2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol
CID 65185535
1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol
CID 115779984
(2-bromo-4,5-dimethoxyphenyl)-(2-bromo-4-fluorophenyl)methanamine
CID 43118265

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol (CID 130515808) is 1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol is CC#CC(O)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol?
The InChIKey is IHTCFXANKWMSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO/c1-2-3-10(13)8-5-4-7(12)6-9(8)11/h4-6,10,13H,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol?
1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol has a molecular weight of 243.07 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)but-2-yn-1-ol is sourced from PubChem (CID 130515808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).