1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene

C13H16BrFO — CID 107657626

IUPAC1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene
SMILESCc1cccc(OCC2(CBr)CCC2)c1F
InChIInChI=1S/C13H16BrFO/c1-10-4-2-5-11(12(10)15)16-9-13(8-14)6-3-7-13/h2,4-5H,3,6-9H2,1H3
InChIKeyZSWVJCPOGOGQPX-UHFFFAOYSA-N
MW287.17 g/mol
LogP4.08
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene

1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene (PubChem CID 107657626) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene
PubChem CID107657626
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene
SMILESCc1cccc(OCC2(CBr)CCC2)c1F
InChIInChI=1S/C13H16BrFO/c1-10-4-2-5-11(12(10)15)16-9-13(8-14)6-3-7-13/h2,4-5H,3,6-9H2,1H3
InChIKeyZSWVJCPOGOGQPX-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 54.08
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-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene (CID 107657626) is 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene is Cc1cccc(OCC2(CBr)CCC2)c1F.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene?
The InChIKey is ZSWVJCPOGOGQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-10-4-2-5-11(12(10)15)16-9-13(8-14)6-3-7-13/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene?
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene has a molecular weight of 287.17 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene is sourced from PubChem (CID 107657626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).