1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene

C13H15BrCl2 — CID 64508500

IUPAC1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene
SMILESClc1ccc(CC2CCCC(Br)C2)c(Cl)c1
InChIInChI=1S/C13H15BrCl2/c14-11-3-1-2-9(7-11)6-10-4-5-12(15)8-13(10)16/h4-5,8-9,11H,1-3,6-7H2
InChIKeyDQNNJUCKPDYRQR-UHFFFAOYSA-N
MW322.07 g/mol
LogP5.49
Rot. Bonds2

About 1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene

1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene (PubChem CID 64508500) has the molecular formula C13H15BrCl2 and a molecular weight of 322.07 g/mol. Its IUPAC name is 1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene.

Molecular Properties

Compound Name1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene
PubChem CID64508500
Molecular FormulaC13H15BrCl2
Molecular Weight322.07 g/mol
Exact Mass319.97
IUPAC Name1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene
SMILESClc1ccc(CC2CCCC(Br)C2)c(Cl)c1
InChIInChI=1S/C13H15BrCl2/c14-11-3-1-2-9(7-11)6-10-4-5-12(15)8-13(10)16/h4-5,8-9,11H,1-3,6-7H2
InChIKeyDQNNJUCKPDYRQR-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.07
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene?
The IUPAC name of 1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene (CID 64508500) is 1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene.
What is the SMILES notation for 1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene?
The canonical SMILES for 1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene is Clc1ccc(CC2CCCC(Br)C2)c(Cl)c1.
What is the InChIKey of 1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene?
The InChIKey is DQNNJUCKPDYRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2/c14-11-3-1-2-9(7-11)6-10-4-5-12(15)8-13(10)16/h4-5,8-9,11H,1-3,6-7H2.
What are the key properties of 1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene?
1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene has a molecular weight of 322.07 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene is sourced from PubChem (CID 64508500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).