4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene

C14H18Br3F — CID 79453796

IUPAC4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene
SMILESCC(C)CC(CBr)(CBr)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H18Br3F/c1-10(2)6-14(8-15,9-16)7-11-3-4-13(18)12(17)5-11/h3-5,10H,6-9H2,1-2H3
InChIKeyBWXOZKJVEQUPPA-UHFFFAOYSA-N
MW445.01 g/mol
LogP5.95
Rot. Bonds6

About 4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene

4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene (PubChem CID 79453796) has the molecular formula C14H18Br3F and a molecular weight of 445.01 g/mol. Its IUPAC name is 4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene.

Molecular Properties

Compound Name4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene
PubChem CID79453796
Molecular FormulaC14H18Br3F
Molecular Weight445.01 g/mol
Exact Mass441.89
IUPAC Name4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene
SMILESCC(C)CC(CBr)(CBr)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H18Br3F/c1-10(2)6-14(8-15,9-16)7-11-3-4-13(18)12(17)5-11/h3-5,10H,6-9H2,1-2H3
InChIKeyBWXOZKJVEQUPPA-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 55.95
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

4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
CID 103042148
2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene
CID 102642170
2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene
CID 79446093
3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 83150984
1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine
CID 115818913
1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027437
2-[(3-bromo-4-fluorophenyl)methyl]-2-fluorobutan-1-amine
CID 112565924
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 43371868
1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 107859065
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
CID 79447677
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene?
The IUPAC name of 4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene (CID 79453796) is 4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene.
What is the SMILES notation for 4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene?
The canonical SMILES for 4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene is CC(C)CC(CBr)(CBr)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene?
The InChIKey is BWXOZKJVEQUPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br3F/c1-10(2)6-14(8-15,9-16)7-11-3-4-13(18)12(17)5-11/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene?
4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene has a molecular weight of 445.01 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene is sourced from PubChem (CID 79453796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).