7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran

C15H20BrClO — CID 113403801

IUPAC7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESCC(C)C(C)(CBr)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H20BrClO/c1-10(2)15(3,9-16)8-12-7-13(17)6-11-4-5-18-14(11)12/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyFMNKEJANCRAEAO-UHFFFAOYSA-N
MW331.68 g/mol
LogP4.87
Rot. Bonds4

About 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran

7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 113403801) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID113403801
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESCC(C)C(C)(CBr)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H20BrClO/c1-10(2)15(3,9-16)8-12-7-13(17)6-11-4-5-18-14(11)12/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyFMNKEJANCRAEAO-UHFFFAOYSA-N
XLogP4.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,3,3-trimethylbutan-2-ol
CID 113403469
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641806
3-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 105031458
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990
2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine
CID 107155602
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-2-amine
CID 113403546
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 113381738
5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,3,3-trimethylpentan-1-amine
CID 104544518
N-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641160
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105178379

Frequently Asked Questions

What is the IUPAC name of 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran (CID 113403801) is 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran is CC(C)C(C)(CBr)Cc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is FMNKEJANCRAEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-10(2)15(3,9-16)8-12-7-13(17)6-11-4-5-18-14(11)12/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran?
7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 331.68 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 113403801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).