7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran

C17H16ClFO2 — CID 43313592

IUPAC7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cccc(Oc3ccc(F)cc3CCl)c2O1
InChIInChI=1S/C17H16ClFO2/c1-17(2)9-11-4-3-5-15(16(11)21-17)20-14-7-6-13(19)8-12(14)10-18/h3-8H,9-10H2,1-2H3
InChIKeyMHBKSYATISFWHK-UHFFFAOYSA-N
MW306.76 g/mol
LogP5.07
Rot. Bonds3

About 7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran

7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 43313592) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran
PubChem CID43313592
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cccc(Oc3ccc(F)cc3CCl)c2O1
InChIInChI=1S/C17H16ClFO2/c1-17(2)9-11-4-3-5-15(16(11)21-17)20-14-7-6-13(19)8-12(14)10-18/h3-8H,9-10H2,1-2H3
InChIKeyMHBKSYATISFWHK-UHFFFAOYSA-N
XLogP5.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.76
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanol
CID 114846015
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4,6-difluoroaniline
CID 115507250
[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-6-fluorophenyl]methanamine
CID 79516769
[3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
CID 63087179
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline
CID 64769409
[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-fluorophenyl]methanamine
CID 102814467
[3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
CID 82785360
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbenzaldehyde
CID 63534294
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methoxyaniline
CID 63677792
7-[(3-bromo-5-fluorophenyl)methoxy]-2,2-dimethyl-3H-1-benzofuran
CID 79698697
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280

Frequently Asked Questions

What is the IUPAC name of 7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran (CID 43313592) is 7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cccc(Oc3ccc(F)cc3CCl)c2O1.
What is the InChIKey of 7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is MHBKSYATISFWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c1-17(2)9-11-4-3-5-15(16(11)21-17)20-14-7-6-13(19)8-12(14)10-18/h3-8H,9-10H2,1-2H3.
What are the key properties of 7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran?
7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 306.76 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 43313592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).