5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran

C17H15Cl2FO — CID 107992313

IUPAC5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)c3ccc(Cl)c(F)c3)cc21
InChIInChI=1S/C17H15Cl2FO/c1-17(2)9-21-15-6-4-10(7-12(15)17)16(19)11-3-5-13(18)14(20)8-11/h3-8,16H,9H2,1-2H3
InChIKeyDEBSVOXTNZMLKZ-UHFFFAOYSA-N
MW325.21 g/mol
LogP5.48
Rot. Bonds2

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

5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107992313) has the molecular formula C17H15Cl2FO and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
PubChem CID107992313
Molecular FormulaC17H15Cl2FO
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)c3ccc(Cl)c(F)c3)cc21
InChIInChI=1S/C17H15Cl2FO/c1-17(2)9-21-15-6-4-10(7-12(15)17)16(19)11-3-5-13(18)14(20)8-11/h3-8,16H,9H2,1-2H3
InChIKeyDEBSVOXTNZMLKZ-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.21
LogP ≤ 55.48
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-[chloro-(2,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294266
5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269
5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294378
5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran
CID 107959246
5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294360
(5-chloro-2-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294047
(2,5-dichlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294050
5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294225
(3-chlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294119
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline
CID 107293917
5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294572
5-[chloro-(2-methylcyclopropyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294248

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran (CID 107992313) is 5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Cl)c3ccc(Cl)c(F)c3)cc21.
What is the InChIKey of 5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is DEBSVOXTNZMLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FO/c1-17(2)9-21-15-6-4-10(7-12(15)17)16(19)11-3-5-13(18)14(20)8-11/h3-8,16H,9H2,1-2H3.
What are the key properties of 5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 325.21 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107992313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).