3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol

C13H18BrFO3 — CID 79495756

IUPAC3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFO3/c1-3-17-13(18-4-2)12(16)7-9-5-6-10(14)8-11(9)15/h5-6,8,12-13,16H,3-4,7H2,1-2H3
InChIKeyGWMPITDFMSZJDA-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.89
Rot. Bonds7

About 3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol

3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol (PubChem CID 79495756) has the molecular formula C13H18BrFO3 and a molecular weight of 321.19 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
PubChem CID79495756
Molecular FormulaC13H18BrFO3
Molecular Weight321.19 g/mol
Exact Mass320.04
IUPAC Name3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFO3/c1-3-17-13(18-4-2)12(16)7-9-5-6-10(14)8-11(9)15/h5-6,8,12-13,16H,3-4,7H2,1-2H3
InChIKeyGWMPITDFMSZJDA-UHFFFAOYSA-N
XLogP2.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
CID 79495370
1-(4-bromo-2-fluorophenyl)-3-ethylpentan-2-ol
CID 65148579
3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79495115
1-(4-bromo-2-fluorophenyl)-3-methoxypentan-2-ol
CID 116710912
(2S)-1-(4-bromo-2-fluorophenyl)butan-2-ol
CID 94505320
1-(4-bromo-2-fluorophenyl)-3-ethylheptan-2-ol
CID 115788477
3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol
CID 79496239
2-(4-bromo-2-fluorophenyl)-1-(3,4,5-trifluorophenyl)ethanol
CID 62608623
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-propylbutan-2-amine
CID 64535624
2-(4-bromo-2-fluorophenyl)-1-(5-bromo-4-methylthiophen-2-yl)ethanol
CID 115788463
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethylhexan-2-amine
CID 116717956
2-(4-bromo-2-fluorophenyl)-1-(2,4-difluoro-5-methylphenyl)ethanol
CID 115788462

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol (CID 79495756) is 3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol is CCOC(OCC)C(O)Cc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol?
The InChIKey is GWMPITDFMSZJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO3/c1-3-17-13(18-4-2)12(16)7-9-5-6-10(14)8-11(9)15/h5-6,8,12-13,16H,3-4,7H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol?
3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol has a molecular weight of 321.19 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol is sourced from PubChem (CID 79495756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).