3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran

C11H12Cl2O — CID 123660381

IUPAC3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Oc2c(CCl)cccc2C1Cl
InChIInChI=1S/C11H12Cl2O/c1-11(2)10(13)8-5-3-4-7(6-12)9(8)14-11/h3-5,10H,6H2,1-2H3
InChIKeyLFZYTDNIFBUSFW-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.88
Rot. Bonds1

About 3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran

3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran (PubChem CID 123660381) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran
PubChem CID123660381
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Oc2c(CCl)cccc2C1Cl
InChIInChI=1S/C11H12Cl2O/c1-11(2)10(13)8-5-3-4-7(6-12)9(8)14-11/h3-5,10H,6H2,1-2H3
InChIKeyLFZYTDNIFBUSFW-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.88
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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran (CID 123660381) is 3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran is CC1(C)Oc2c(CCl)cccc2C1Cl.
What is the InChIKey of 3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is LFZYTDNIFBUSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-11(2)10(13)8-5-3-4-7(6-12)9(8)14-11/h3-5,10H,6H2,1-2H3.
What are the key properties of 3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran?
3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 231.12 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 123660381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).