5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran

C17H15BrF2O — CID 63447758

IUPAC5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Br)c3ccc(F)cc3F)ccc2O1
InChIInChI=1S/C17H15BrF2O/c1-17(2)9-11-7-10(3-6-15(11)21-17)16(18)13-5-4-12(19)8-14(13)20/h3-8,16H,9H2,1-2H3
InChIKeyAXNWHPAXLHVPTD-UHFFFAOYSA-N
MW353.21 g/mol
LogP5.16
Rot. Bonds2

About 5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran

5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 63447758) has the molecular formula C17H15BrF2O and a molecular weight of 353.21 g/mol. Its IUPAC name is 5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID63447758
Molecular FormulaC17H15BrF2O
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Br)c3ccc(F)cc3F)ccc2O1
InChIInChI=1S/C17H15BrF2O/c1-17(2)9-11-7-10(3-6-15(11)21-17)16(18)13-5-4-12(19)8-14(13)20/h3-8,16H,9H2,1-2H3
InChIKeyAXNWHPAXLHVPTD-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.21
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 62324313
5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447881
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752
5-[bromo-(2,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097885
5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447486
5-(1-bromo-2-ethylbutyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447709
5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447349
5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447840
(2,3-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
CID 62660576
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanol
CID 62325437
5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 80642395
(2,3-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 62648407

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 63447758) is 5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Br)c3ccc(F)cc3F)ccc2O1.
What is the InChIKey of 5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is AXNWHPAXLHVPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2O/c1-17(2)9-11-7-10(3-6-15(11)21-17)16(18)13-5-4-12(19)8-14(13)20/h3-8,16H,9H2,1-2H3.
What are the key properties of 5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 353.21 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 63447758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).