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

C17H16ClFO — CID 63447349

IUPAC5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)c3cccc(F)c3)ccc2O1
InChIInChI=1S/C17H16ClFO/c1-17(2)10-13-8-12(6-7-15(13)20-17)16(18)11-4-3-5-14(19)9-11/h3-9,16H,10H2,1-2H3
InChIKeyRAMZNQXTYGHLAH-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.87
Rot. Bonds2

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

5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 63447349) has the molecular formula C17H16ClFO and a molecular weight of 290.77 g/mol. Its IUPAC name is 5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID63447349
Molecular FormulaC17H16ClFO
Molecular Weight290.77 g/mol
Exact Mass290.09
IUPAC Name5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)c3cccc(F)c3)ccc2O1
InChIInChI=1S/C17H16ClFO/c1-17(2)10-13-8-12(6-7-15(13)20-17)16(18)11-4-3-5-14(19)9-11/h3-9,16H,10H2,1-2H3
InChIKeyRAMZNQXTYGHLAH-UHFFFAOYSA-N
XLogP4.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.87
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-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447840
5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447486
5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447977
5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 79683676
5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran
CID 55061822
5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447348
5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447758
(2,3-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
CID 62660576
6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084137
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanol
CID 62325437
(2,3-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 62648407
5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 62325077

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 63447349) is 5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Cl)c3cccc(F)c3)ccc2O1.
What is the InChIKey of 5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is RAMZNQXTYGHLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO/c1-17(2)10-13-8-12(6-7-15(13)20-17)16(18)11-4-3-5-14(19)9-11/h3-9,16H,10H2,1-2H3.
What are the key properties of 5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 290.77 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 63447349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).