[1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene

C17H25BrO — CID 114774396

IUPAC[1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene
SMILESCC1CCC(OC(C)(CBr)c2ccccc2)CC1C
InChIInChI=1S/C17H25BrO/c1-13-9-10-16(11-14(13)2)19-17(3,12-18)15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3
InChIKeyWRBXJFIGASKRAI-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.14
Rot. Bonds4

About [1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene

[1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene (PubChem CID 114774396) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is [1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene.

Molecular Properties

Compound Name[1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene
PubChem CID114774396
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name[1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene
SMILESCC1CCC(OC(C)(CBr)c2ccccc2)CC1C
InChIInChI=1S/C17H25BrO/c1-13-9-10-16(11-14(13)2)19-17(3,12-18)15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3
InChIKeyWRBXJFIGASKRAI-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.14
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-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene?
The IUPAC name of [1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene (CID 114774396) is [1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene.
What is the SMILES notation for [1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene?
The canonical SMILES for [1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene is CC1CCC(OC(C)(CBr)c2ccccc2)CC1C.
What is the InChIKey of [1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene?
The InChIKey is WRBXJFIGASKRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-13-9-10-16(11-14(13)2)19-17(3,12-18)15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3.
What are the key properties of [1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene?
[1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene has a molecular weight of 325.29 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-(3,4-dimethylcyclohexyl)oxypropan-2-yl]benzene is sourced from PubChem (CID 114774396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).