7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine

C17H22BrClO2 — CID 63444656

IUPAC7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1C(Br)CCC1CCCCC1)OCCO2
InChIInChI=1S/C17H22BrClO2/c18-14(7-6-12-4-2-1-3-5-12)13-10-16-17(11-15(13)19)21-9-8-20-16/h10-12,14H,1-9H2
InChIKeyFPZSLNAMEVXQMT-UHFFFAOYSA-N
MW373.72 g/mol
LogP5.91
Rot. Bonds4

About 7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine

7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 63444656) has the molecular formula C17H22BrClO2 and a molecular weight of 373.72 g/mol. Its IUPAC name is 7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID63444656
Molecular FormulaC17H22BrClO2
Molecular Weight373.72 g/mol
Exact Mass372.05
IUPAC Name7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1C(Br)CCC1CCCCC1)OCCO2
InChIInChI=1S/C17H22BrClO2/c18-14(7-6-12-4-2-1-3-5-12)13-10-16-17(11-15(13)19)21-9-8-20-16/h10-12,14H,1-9H2
InChIKeyFPZSLNAMEVXQMT-UHFFFAOYSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.72
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63444731
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-amine
CID 43152782
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 65158318
6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 63951582
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
CID 43340577
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
1-(1-bromo-3-cyclohexylpropyl)-2,4-dimethylbenzene
CID 63438485
1-(1-bromo-3-cyclohexylpropyl)-2,4-difluorobenzene
CID 63441829
2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene
CID 80531920

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 63444656) is 7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine is Clc1cc2c(cc1C(Br)CCC1CCCCC1)OCCO2.
What is the InChIKey of 7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is FPZSLNAMEVXQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClO2/c18-14(7-6-12-4-2-1-3-5-12)13-10-16-17(11-15(13)19)21-9-8-20-16/h10-12,14H,1-9H2.
What are the key properties of 7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 373.72 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63444656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).