5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran

C17H23BrO — CID 114458706

IUPAC5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran
SMILESBrC(CC1CCCCCC1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H23BrO/c18-16(11-13-5-3-1-2-4-6-13)14-7-8-17-15(12-14)9-10-19-17/h7-8,12-13,16H,1-6,9-11H2
InChIKeyRRJWVVVFNFEHAI-UHFFFAOYSA-N
MW323.27 g/mol
LogP5.42
Rot. Bonds3

About 5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran

5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran (PubChem CID 114458706) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is 5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran
PubChem CID114458706
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Name5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran
SMILESBrC(CC1CCCCCC1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H23BrO/c18-16(11-13-5-3-1-2-4-6-13)14-7-8-17-15(12-14)9-10-19-17/h7-8,12-13,16H,1-6,9-11H2
InChIKeyRRJWVVVFNFEHAI-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.27
LogP ≤ 55.42
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

6-(1-bromo-2-cycloheptylethyl)-1,2,3,4-tetrahydronaphthalene
CID 114458692
6-(1-chloro-2-cycloheptylethyl)-3,4-dihydro-2H-chromene
CID 114458684
cyclooctyl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 65018642
(S)-cyclohexyl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 28500273
5-[chloro(cyclohexyl)methyl]-2,3-dihydro-1-benzofuran
CID 63430096
(1R)-2-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine;hydrochloride
CID 171202488
2-cyclohexyl-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylethanamine
CID 61028266
6-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene
CID 103165849
2-cyclobutyl-1-(3,4-dihydro-2H-chromen-6-yl)ethanamine
CID 103163028
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohexanamine
CID 43756029
5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran
CID 63438093
N-(2-cyclohexylethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 63450791

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran (CID 114458706) is 5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran is BrC(CC1CCCCCC1)c1ccc2c(c1)CCO2.
What is the InChIKey of 5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is RRJWVVVFNFEHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO/c18-16(11-13-5-3-1-2-4-6-13)14-7-8-17-15(12-14)9-10-19-17/h7-8,12-13,16H,1-6,9-11H2.
What are the key properties of 5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran?
5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran has a molecular weight of 323.27 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 114458706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).