5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran

C15H18BrClO — CID 116540377

IUPAC5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCC1(Cc2cc(Br)cc3c2OCC3)CCC(Cl)C1
InChIInChI=1S/C15H18BrClO/c1-15(4-2-13(17)9-15)8-11-7-12(16)6-10-3-5-18-14(10)11/h6-7,13H,2-5,8-9H2,1H3
InChIKeySFRCVMCREXCGRQ-UHFFFAOYSA-N
MW329.67 g/mol
LogP4.72
Rot. Bonds2

About 5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 116540377) has the molecular formula C15H18BrClO and a molecular weight of 329.67 g/mol. Its IUPAC name is 5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID116540377
Molecular FormulaC15H18BrClO
Molecular Weight329.67 g/mol
Exact Mass328.02
IUPAC Name5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCC1(Cc2cc(Br)cc3c2OCC3)CCC(Cl)C1
InChIInChI=1S/C15H18BrClO/c1-15(4-2-13(17)9-15)8-11-7-12(16)6-10-3-5-18-14(10)11/h6-7,13H,2-5,8-9H2,1H3
InChIKeySFRCVMCREXCGRQ-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 54.72
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

3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine
CID 114535376
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohexan-1-amine
CID 104702080
1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116598634
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone
CID 116748158
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116582740
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 113403702
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopropylpropan-1-amine
CID 113403380
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
CID 104702120

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran (CID 116540377) is 5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran is CC1(Cc2cc(Br)cc3c2OCC3)CCC(Cl)C1.
What is the InChIKey of 5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is SFRCVMCREXCGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClO/c1-15(4-2-13(17)9-15)8-11-7-12(16)6-10-3-5-18-14(10)11/h6-7,13H,2-5,8-9H2,1H3.
What are the key properties of 5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 329.67 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 116540377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).