2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene

C12H13BrF2O — CID 65008006

IUPAC2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene
SMILESFc1ccc(F)c(OCC2(CBr)CCC2)c1
InChIInChI=1S/C12H13BrF2O/c13-7-12(4-1-5-12)8-16-11-6-9(14)2-3-10(11)15/h2-3,6H,1,4-5,7-8H2
InChIKeyIQPIOWVVNQNBPF-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.91
Rot. Bonds4

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

2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene (PubChem CID 65008006) has the molecular formula C12H13BrF2O and a molecular weight of 291.13 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene
PubChem CID65008006
Molecular FormulaC12H13BrF2O
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene
SMILESFc1ccc(F)c(OCC2(CBr)CCC2)c1
InChIInChI=1S/C12H13BrF2O/c13-7-12(4-1-5-12)8-16-11-6-9(14)2-3-10(11)15/h2-3,6H,1,4-5,7-8H2
InChIKeyIQPIOWVVNQNBPF-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.91
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-bromo-2-[[1-(bromomethyl)cyclopentyl]methoxy]-1-fluorobenzene
CID 114672157
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2,4-difluorobenzene
CID 65002199
1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
CID 65010017
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65008684
2-[1-[(2,5-difluorophenoxy)methyl]cyclopropyl]ethanamine
CID 65497318
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657626
3-[[1-(bromomethyl)cyclobutyl]methoxy]-1,2,4,5-tetrafluorobenzene
CID 103289387
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657637
1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone
CID 65004282
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene
CID 65002254
2-[[1-(bromomethyl)cyclopropyl]methoxy]-1,4-dichlorobenzene
CID 65008364
1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane
CID 65010543

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene?
The IUPAC name of 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene (CID 65008006) is 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene?
The canonical SMILES for 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene is Fc1ccc(F)c(OCC2(CBr)CCC2)c1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene?
The InChIKey is IQPIOWVVNQNBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c13-7-12(4-1-5-12)8-16-11-6-9(14)2-3-10(11)15/h2-3,6H,1,4-5,7-8H2.
What are the key properties of 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene?
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene has a molecular weight of 291.13 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene is sourced from PubChem (CID 65008006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).