[1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene

C16H23BrO — CID 65016371

IUPAC[1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene
SMILESBrCC(COCC1CCCCC1)c1ccccc1
InChIInChI=1S/C16H23BrO/c17-11-16(15-9-5-2-6-10-15)13-18-12-14-7-3-1-4-8-14/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2
InChIKeyAJBWGBRBEPHLQT-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.76
Rot. Bonds6

About [1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene

[1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene (PubChem CID 65016371) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is [1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name[1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene
PubChem CID65016371
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name[1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene
SMILESBrCC(COCC1CCCCC1)c1ccccc1
InChIInChI=1S/C16H23BrO/c17-11-16(15-9-5-2-6-10-15)13-18-12-14-7-3-1-4-8-14/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2
InChIKeyAJBWGBRBEPHLQT-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.76
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-3-(cyclohexylmethoxy)propan-2-yl]benzene?
The IUPAC name of [1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene (CID 65016371) is [1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene.
What is the SMILES notation for [1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene?
The canonical SMILES for [1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene is BrCC(COCC1CCCCC1)c1ccccc1.
What is the InChIKey of [1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene?
The InChIKey is AJBWGBRBEPHLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c17-11-16(15-9-5-2-6-10-15)13-18-12-14-7-3-1-4-8-14/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2.
What are the key properties of [1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene?
[1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene has a molecular weight of 311.26 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-3-(cyclohexylmethoxy)propan-2-yl]benzene is sourced from PubChem (CID 65016371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).