4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene

C11H13BrF2O — CID 64995343

IUPAC4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene
SMILESCCC(CBr)COc1ccc(F)c(F)c1
InChIInChI=1S/C11H13BrF2O/c1-2-8(6-12)7-15-9-3-4-10(13)11(14)5-9/h3-5,8H,2,6-7H2,1H3
InChIKeyDKBSWJRVFLZUMW-UHFFFAOYSA-N
MW279.12 g/mol
LogP3.76
Rot. Bonds5

About 4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene

4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene (PubChem CID 64995343) has the molecular formula C11H13BrF2O and a molecular weight of 279.12 g/mol. Its IUPAC name is 4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene
PubChem CID64995343
Molecular FormulaC11H13BrF2O
Molecular Weight279.12 g/mol
Exact Mass278.01
IUPAC Name4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene
SMILESCCC(CBr)COc1ccc(F)c(F)c1
InChIInChI=1S/C11H13BrF2O/c1-2-8(6-12)7-15-9-3-4-10(13)11(14)5-9/h3-5,8H,2,6-7H2,1H3
InChIKeyDKBSWJRVFLZUMW-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene
CID 64994734
2-bromo-6-[2-(bromomethyl)butoxy]naphthalene
CID 64995269
1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene
CID 64995324
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene
CID 65015849
1-(3,4-difluorophenoxy)-3-methylbutan-2-amine
CID 86262545
2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene
CID 86690419
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262544
1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
CID 82922301
3-(3,4-difluorophenoxy)-N-ethyl-2-methylpropan-1-amine
CID 62486090
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene?
The IUPAC name of 4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene (CID 64995343) is 4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene.
What is the SMILES notation for 4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene?
The canonical SMILES for 4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene is CCC(CBr)COc1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene?
The InChIKey is DKBSWJRVFLZUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2O/c1-2-8(6-12)7-15-9-3-4-10(13)11(14)5-9/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene?
4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene has a molecular weight of 279.12 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene is sourced from PubChem (CID 64995343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).