4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde

C15H18BrClO2 — CID 81495033

IUPAC4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde
SMILESO=Cc1ccc(OCC2(CBr)CCCCC2)c(Cl)c1
InChIInChI=1S/C15H18BrClO2/c16-10-15(6-2-1-3-7-15)11-19-14-5-4-12(9-18)8-13(14)17/h4-5,8-9H,1-3,6-7,10-11H2
InChIKeyXTGAPNZJNBTNIH-UHFFFAOYSA-N
MW345.66 g/mol
LogP4.88
Rot. Bonds5

About 4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde

4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde (PubChem CID 81495033) has the molecular formula C15H18BrClO2 and a molecular weight of 345.66 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde
PubChem CID81495033
Molecular FormulaC15H18BrClO2
Molecular Weight345.66 g/mol
Exact Mass344.02
IUPAC Name4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde
SMILESO=Cc1ccc(OCC2(CBr)CCCCC2)c(Cl)c1
InChIInChI=1S/C15H18BrClO2/c16-10-15(6-2-1-3-7-15)11-19-14-5-4-12(9-18)8-13(14)17/h4-5,8-9H,1-3,6-7,10-11H2
InChIKeyXTGAPNZJNBTNIH-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.66
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde?
The IUPAC name of 4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde (CID 81495033) is 4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde?
The canonical SMILES for 4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde is O=Cc1ccc(OCC2(CBr)CCCCC2)c(Cl)c1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde?
The InChIKey is XTGAPNZJNBTNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClO2/c16-10-15(6-2-1-3-7-15)11-19-14-5-4-12(9-18)8-13(14)17/h4-5,8-9H,1-3,6-7,10-11H2.
What are the key properties of 4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde?
4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde has a molecular weight of 345.66 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde is sourced from PubChem (CID 81495033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).