5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran

C19H27BrO — CID 63438093

IUPAC5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCC(C)(C)C1CCC(C(Br)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C19H27BrO/c1-19(2,3)16-7-4-13(5-8-16)18(20)15-6-9-17-14(12-15)10-11-21-17/h6,9,12-13,16,18H,4-5,7-8,10-11H2,1-3H3
InChIKeyNODCOIYSEWNKKK-UHFFFAOYSA-N
MW351.33 g/mol
LogP5.91
Rot. Bonds2

About 5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran

5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 63438093) has the molecular formula C19H27BrO and a molecular weight of 351.33 g/mol. Its IUPAC name is 5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID63438093
Molecular FormulaC19H27BrO
Molecular Weight351.33 g/mol
Exact Mass350.12
IUPAC Name5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCC(C)(C)C1CCC(C(Br)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C19H27BrO/c1-19(2,3)16-7-4-13(5-8-16)18(20)15-6-9-17-14(12-15)10-11-21-17/h6,9,12-13,16,18H,4-5,7-8,10-11H2,1-3H3
InChIKeyNODCOIYSEWNKKK-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 55.91
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

(4-tert-butylcyclohexyl)-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 63426478
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-amine
CID 43198411
5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran
CID 114458706
[2,3-dihydro-1-benzofuran-5-yl-(4-propan-2-ylcyclohexyl)methyl]hydrazine
CID 105232601
2-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropan-1-amine
CID 83154976
2,3-dihydro-1-benzofuran-5-yl-(4-methylcyclohexyl)methanol
CID 64750297
1-(2,3-dihydro-1-benzofuran-5-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 113425110
2-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-ol
CID 66039061
4-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]cyclohexan-1-amine
CID 116952305
5-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63439179
6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 62906750
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanamine
CID 43198478

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran (CID 63438093) is 5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran is CC(C)(C)C1CCC(C(Br)c2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is NODCOIYSEWNKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO/c1-19(2,3)16-7-4-13(5-8-16)18(20)15-6-9-17-14(12-15)10-11-21-17/h6,9,12-13,16,18H,4-5,7-8,10-11H2,1-3H3.
What are the key properties of 5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 351.33 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63438093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).