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

C17H15ClF2O — CID 63447840

IUPAC5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)c3cc(F)cc(F)c3)ccc2O1
InChIInChI=1S/C17H15ClF2O/c1-17(2)9-12-5-10(3-4-15(12)21-17)16(18)11-6-13(19)8-14(20)7-11/h3-8,16H,9H2,1-2H3
InChIKeyYDSVRUJZXAEWBW-UHFFFAOYSA-N
MW308.76 g/mol
LogP5.01
Rot. Bonds2

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

5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 63447840) has the molecular formula C17H15ClF2O and a molecular weight of 308.76 g/mol. Its IUPAC name is 5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID63447840
Molecular FormulaC17H15ClF2O
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Name5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)c3cc(F)cc(F)c3)ccc2O1
InChIInChI=1S/C17H15ClF2O/c1-17(2)9-12-5-10(3-4-15(12)21-17)16(18)11-6-13(19)8-14(20)7-11/h3-8,16H,9H2,1-2H3
InChIKeyYDSVRUJZXAEWBW-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.76
LogP ≤ 55.01
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-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447349
5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447881
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-(2,5-dimethylfuran-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447745
5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447348
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanol
CID 62325437
5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 62325077
5-[bromo-(2,4-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447758
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752
5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447838

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 63447840) is 5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Cl)c3cc(F)cc(F)c3)ccc2O1.
What is the InChIKey of 5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is YDSVRUJZXAEWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2O/c1-17(2)9-12-5-10(3-4-15(12)21-17)16(18)11-6-13(19)8-14(20)7-11/h3-8,16H,9H2,1-2H3.
What are the key properties of 5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 308.76 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 63447840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).