2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene

C12H14Br2F2 — CID 79455392

IUPAC2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene
SMILESCCC(CBr)(CBr)Cc1cc(F)ccc1F
InChIInChI=1S/C12H14Br2F2/c1-2-12(7-13,8-14)6-9-5-10(15)3-4-11(9)16/h3-5H,2,6-8H2,1H3
InChIKeyOCGQXRAQNAUWIF-UHFFFAOYSA-N
MW356.05 g/mol
LogP4.69
Rot. Bonds5

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

2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene (PubChem CID 79455392) has the molecular formula C12H14Br2F2 and a molecular weight of 356.05 g/mol. Its IUPAC name is 2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene
PubChem CID79455392
Molecular FormulaC12H14Br2F2
Molecular Weight356.05 g/mol
Exact Mass353.94
IUPAC Name2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene
SMILESCCC(CBr)(CBr)Cc1cc(F)ccc1F
InChIInChI=1S/C12H14Br2F2/c1-2-12(7-13,8-14)6-9-5-10(15)3-4-11(9)16/h3-5H,2,6-8H2,1H3
InChIKeyOCGQXRAQNAUWIF-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.05
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-difluorophenyl)methyl]-2-ethylbutan-1-ol
CID 66059134
1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene
CID 66050911
2-(3-bromo-2,2-dimethylpropyl)-1,4-difluorobenzene
CID 66047963
1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene
CID 114861988
2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
CID 102621604
2-[(2,5-difluorophenyl)methyl]-2-methylbutan-1-amine
CID 62724715
2-ethyl-1,4-difluorobenzene
CID 23202513
1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
CID 102621280
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-difluorobenzene
CID 79455643
2-[(2-bromo-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62724903
2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
CID 79446654
2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine
CID 63507943

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene?
The IUPAC name of 2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene (CID 79455392) is 2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene is CCC(CBr)(CBr)Cc1cc(F)ccc1F.
What is the InChIKey of 2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene?
The InChIKey is OCGQXRAQNAUWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2F2/c1-2-12(7-13,8-14)6-9-5-10(15)3-4-11(9)16/h3-5H,2,6-8H2,1H3.
What are the key properties of 2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene?
2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene has a molecular weight of 356.05 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene is sourced from PubChem (CID 79455392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).