2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene

C12H15BrF2O — CID 65011718

IUPAC2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
SMILESCC(C)C(CBr)COc1cc(F)ccc1F
InChIInChI=1S/C12H15BrF2O/c1-8(2)9(6-13)7-16-12-5-10(14)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyBJAMNIMPAVYEPI-UHFFFAOYSA-N
MW293.15 g/mol
LogP4.01
Rot. Bonds5

About 2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene

2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene (PubChem CID 65011718) has the molecular formula C12H15BrF2O and a molecular weight of 293.15 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
PubChem CID65011718
Molecular FormulaC12H15BrF2O
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Name2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
SMILESCC(C)C(CBr)COc1cc(F)ccc1F
InChIInChI=1S/C12H15BrF2O/c1-8(2)9(6-13)7-16-12-5-10(14)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyBJAMNIMPAVYEPI-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 54.01
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

1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene
CID 65012281
1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene
CID 65011771
1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
CID 65011814
1-(2,5-difluorophenoxy)-N-propylpropan-2-amine
CID 63269982
1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene
CID 65011760
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
CID 107283654
2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 114677154
1-amino-3-(2,5-difluorophenoxy)propan-2-ol
CID 63269333
3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid
CID 112509119
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
CID 65011888
2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
CID 65012174
1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene
CID 65012453

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene (CID 65011718) is 2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene is CC(C)C(CBr)COc1cc(F)ccc1F.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene?
The InChIKey is BJAMNIMPAVYEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O/c1-8(2)9(6-13)7-16-12-5-10(14)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene?
2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene has a molecular weight of 293.15 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene is sourced from PubChem (CID 65011718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).