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

C17H15BrF2O — CID 107294572

IUPAC5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Br)c3cc(F)cc(F)c3)cc21
InChIInChI=1S/C17H15BrF2O/c1-17(2)9-21-15-4-3-10(7-14(15)17)16(18)11-5-12(19)8-13(20)6-11/h3-8,16H,9H2,1-2H3
InChIKeyKOVFYLBIWZSKOD-UHFFFAOYSA-N
MW353.21 g/mol
LogP5.12
Rot. Bonds2

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

5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294572) has the molecular formula C17H15BrF2O and a molecular weight of 353.21 g/mol. Its IUPAC name is 5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294572
Molecular FormulaC17H15BrF2O
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Br)c3cc(F)cc(F)c3)cc21
InChIInChI=1S/C17H15BrF2O/c1-17(2)9-21-15-4-3-10(7-14(15)17)16(18)11-5-12(19)8-13(20)6-11/h3-8,16H,9H2,1-2H3
InChIKeyKOVFYLBIWZSKOD-UHFFFAOYSA-N
XLogP5.12
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 ≤ 55.12
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

5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294466
5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294499
5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294565
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(4-fluorophenyl)ethanamine
CID 107293570
5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107992313
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478
5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294225
(5-chloro-2-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294047
(2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294068
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 107293642
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine
CID 107293403

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran (CID 107294572) is 5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Br)c3cc(F)cc(F)c3)cc21.
What is the InChIKey of 5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is KOVFYLBIWZSKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2O/c1-17(2)9-21-15-4-3-10(7-14(15)17)16(18)11-5-12(19)8-13(20)6-11/h3-8,16H,9H2,1-2H3.
What are the key properties of 5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 353.21 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).