1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene

C18H20Br2O — CID 65001798

IUPAC1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene
SMILESBrCC1(COc2ccc3ccccc3c2Br)CCCCC1
InChIInChI=1S/C18H20Br2O/c19-12-18(10-4-1-5-11-18)13-21-16-9-8-14-6-2-3-7-15(14)17(16)20/h2-3,6-9H,1,4-5,10-13H2
InChIKeyQEFQSRBDPQRAMV-UHFFFAOYSA-N
MW412.17 g/mol
LogP6.33
Rot. Bonds4

About 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene

1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene (PubChem CID 65001798) has the molecular formula C18H20Br2O and a molecular weight of 412.17 g/mol. Its IUPAC name is 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene.

Molecular Properties

Compound Name1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene
PubChem CID65001798
Molecular FormulaC18H20Br2O
Molecular Weight412.17 g/mol
Exact Mass409.99
IUPAC Name1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene
SMILESBrCC1(COc2ccc3ccccc3c2Br)CCCCC1
InChIInChI=1S/C18H20Br2O/c19-12-18(10-4-1-5-11-18)13-21-16-9-8-14-6-2-3-7-15(14)17(16)20/h2-3,6-9H,1,4-5,10-13H2
InChIKeyQEFQSRBDPQRAMV-UHFFFAOYSA-N
XLogP6.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene?
The IUPAC name of 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene (CID 65001798) is 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene.
What is the SMILES notation for 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene?
The canonical SMILES for 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene is BrCC1(COc2ccc3ccccc3c2Br)CCCCC1.
What is the InChIKey of 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene?
The InChIKey is QEFQSRBDPQRAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O/c19-12-18(10-4-1-5-11-18)13-21-16-9-8-14-6-2-3-7-15(14)17(16)20/h2-3,6-9H,1,4-5,10-13H2.
What are the key properties of 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene?
1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene has a molecular weight of 412.17 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene is sourced from PubChem (CID 65001798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).