1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol

C13H15BrF2O3 — CID 103210444

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H15BrF2O3/c14-9-5-8-1-4-19-13(8)10(6-9)11(17)2-3-18-7-12(15)16/h5-6,11-12,17H,1-4,7H2
InChIKeyAQSYHDQGTRAAPL-UHFFFAOYSA-N
MW337.16 g/mol
LogP3.09
Rot. Bonds6

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol (PubChem CID 103210444) has the molecular formula C13H15BrF2O3 and a molecular weight of 337.16 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol
PubChem CID103210444
Molecular FormulaC13H15BrF2O3
Molecular Weight337.16 g/mol
Exact Mass336.02
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H15BrF2O3/c14-9-5-8-1-4-19-13(8)10(6-9)11(17)2-3-18-7-12(15)16/h5-6,11-12,17H,1-4,7H2
InChIKeyAQSYHDQGTRAAPL-UHFFFAOYSA-N
XLogP3.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-cyclobutylethanol
CID 103165529
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol
CID 104543058
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dibromophenyl)methanol
CID 107980780
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxan-4-yl)methanol
CID 113425147
5-bromo-7-(1-chloro-2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 104543460
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723
2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid
CID 104541953
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-ethylfuran-2-yl)methanol
CID 104542868
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dichlorophenyl)methanol
CID 104543049
4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 104541970

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol (CID 103210444) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol is OC(CCOCC(F)F)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol?
The InChIKey is AQSYHDQGTRAAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O3/c14-9-5-8-1-4-19-13(8)10(6-9)11(17)2-3-18-7-12(15)16/h5-6,11-12,17H,1-4,7H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol has a molecular weight of 337.16 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol is sourced from PubChem (CID 103210444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).