1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol

C18H16BrFO3 — CID 22260673

IUPAC1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol
SMILESCCCOc1c(Br)ccc(F)c1C(O)c1cc2ccccc2o1
InChIInChI=1S/C18H16BrFO3/c1-2-9-22-18-12(19)7-8-13(20)16(18)17(21)15-10-11-5-3-4-6-14(11)23-15/h3-8,10,17,21H,2,9H2,1H3
InChIKeyODZJXEQMSJWXBN-UHFFFAOYSA-N
MW379.23 g/mol
LogP5.20
Rot. Bonds5

About 1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol

1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol (PubChem CID 22260673) has the molecular formula C18H16BrFO3 and a molecular weight of 379.23 g/mol. Its IUPAC name is 1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol.

Molecular Properties

Compound Name1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol
PubChem CID22260673
Molecular FormulaC18H16BrFO3
Molecular Weight379.23 g/mol
Exact Mass378.03
IUPAC Name1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol
SMILESCCCOc1c(Br)ccc(F)c1C(O)c1cc2ccccc2o1
InChIInChI=1S/C18H16BrFO3/c1-2-9-22-18-12(19)7-8-13(20)16(18)17(21)15-10-11-5-3-4-6-14(11)23-15/h3-8,10,17,21H,2,9H2,1H3
InChIKeyODZJXEQMSJWXBN-UHFFFAOYSA-N
XLogP5.20
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.23
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol?
The IUPAC name of 1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol (CID 22260673) is 1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol.
What is the SMILES notation for 1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol?
The canonical SMILES for 1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol is CCCOc1c(Br)ccc(F)c1C(O)c1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol?
The InChIKey is ODZJXEQMSJWXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO3/c1-2-9-22-18-12(19)7-8-13(20)16(18)17(21)15-10-11-5-3-4-6-14(11)23-15/h3-8,10,17,21H,2,9H2,1H3.
What are the key properties of 1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol?
1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol has a molecular weight of 379.23 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-(3-bromo-6-fluoro-2-propoxyphenyl)methanol is sourced from PubChem (CID 22260673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).