1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one

C15H19BrO2 — CID 115494528

IUPAC1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCC2(CBr)CCC2)cc1
InChIInChI=1S/C15H19BrO2/c1-12(17)9-13-3-5-14(6-4-13)18-11-15(10-16)7-2-8-15/h3-6H,2,7-11H2,1H3
InChIKeyBLFGRKUMNJAULZ-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.76
Rot. Bonds6

About 1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one

1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one (PubChem CID 115494528) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one
PubChem CID115494528
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCC2(CBr)CCC2)cc1
InChIInChI=1S/C15H19BrO2/c1-12(17)9-13-3-5-14(6-4-13)18-11-15(10-16)7-2-8-15/h3-6H,2,7-11H2,1H3
InChIKeyBLFGRKUMNJAULZ-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[1-(bromomethyl)cyclopentyl]methoxy]phenyl]ethanone
CID 65001694
1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene
CID 65002392
1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
CID 65010002
1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene
CID 65008059
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylbenzene
CID 65001597
methyl 2-[4-[[1-(aminomethyl)cyclobutyl]methoxy]phenyl]acetate
CID 117095002
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene
CID 115492529
4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene
CID 65007584
1-[4-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004372
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylsulfanylbenzene
CID 65001091
1-[[1-(bromomethyl)cyclopropyl]methoxy]-4-ethoxybenzene
CID 65008315
4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile
CID 65010301

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one?
The IUPAC name of 1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one (CID 115494528) is 1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one is CC(=O)Cc1ccc(OCC2(CBr)CCC2)cc1.
What is the InChIKey of 1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one?
The InChIKey is BLFGRKUMNJAULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-12(17)9-13-3-5-14(6-4-13)18-11-15(10-16)7-2-8-15/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one?
1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one has a molecular weight of 311.22 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one is sourced from PubChem (CID 115494528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).