(2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol

C17H16BrFO2 — CID 107294068

IUPAC(2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
SMILESCC1(C)COc2ccc(C(O)c3cccc(F)c3Br)cc21
InChIInChI=1S/C17H16BrFO2/c1-17(2)9-21-14-7-6-10(8-12(14)17)16(20)11-4-3-5-13(19)15(11)18/h3-8,16,20H,9H2,1-2H3
InChIKeyWQVPQKGTRSEJLR-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.34
Rot. Bonds2

About (2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol

(2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol (PubChem CID 107294068) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is (2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol.

Molecular Properties

Compound Name(2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
PubChem CID107294068
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name(2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
SMILESCC1(C)COc2ccc(C(O)c3cccc(F)c3Br)cc21
InChIInChI=1S/C17H16BrFO2/c1-17(2)9-21-14-7-6-10(8-12(14)17)16(20)11-4-3-5-13(19)15(11)18/h3-8,16,20H,9H2,1-2H3
InChIKeyWQVPQKGTRSEJLR-UHFFFAOYSA-N
XLogP4.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-2-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294047
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-methoxyphenyl)methanol
CID 107294004
(2,5-dichlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294050
(3-chlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294119
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-iodophenyl)methanol
CID 107294086
(2-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293441
5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294572
(2-bromo-3-fluorophenyl)-(3,4-diethylphenyl)methanol
CID 115482749
2-(4-bromophenyl)-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanol
CID 107294093
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107992313
5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294378

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol?
The IUPAC name of (2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol (CID 107294068) is (2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol.
What is the SMILES notation for (2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol?
The canonical SMILES for (2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol is CC1(C)COc2ccc(C(O)c3cccc(F)c3Br)cc21.
What is the InChIKey of (2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol?
The InChIKey is WQVPQKGTRSEJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-17(2)9-21-14-7-6-10(8-12(14)17)16(20)11-4-3-5-13(19)15(11)18/h3-8,16,20H,9H2,1-2H3.
What are the key properties of (2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol?
(2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol has a molecular weight of 351.22 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol is sourced from PubChem (CID 107294068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).