2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene

C13H16Br2ClF — CID 102621604

IUPAC2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
SMILESCCCC(CBr)(CBr)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H16Br2ClF/c1-2-5-13(8-14,9-15)7-10-6-11(17)3-4-12(10)16/h3-4,6H,2,5,7-9H2,1H3
InChIKeyBPXOUWFTAQHYOQ-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.60
Rot. Bonds6

About 2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene

2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene (PubChem CID 102621604) has the molecular formula C13H16Br2ClF and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene.

Molecular Properties

Compound Name2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
PubChem CID102621604
Molecular FormulaC13H16Br2ClF
Molecular Weight386.53 g/mol
Exact Mass383.93
IUPAC Name2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
SMILESCCCC(CBr)(CBr)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H16Br2ClF/c1-2-5-13(8-14,9-15)7-10-6-11(17)3-4-12(10)16/h3-4,6H,2,5,7-9H2,1H3
InChIKeyBPXOUWFTAQHYOQ-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.60
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

1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
CID 102621280
2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene
CID 79455392
1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene
CID 66050911
2-[(2-chloro-5-fluorophenyl)methyl]-N,2-diethylhexan-1-amine
CID 102619893
2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene
CID 105376114
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
CID 102621610
2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene
CID 79453631
1-(2-chloro-5-fluorophenyl)-2-(methoxymethyl)butan-2-ol
CID 102617315
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-chloro-4-fluorobenzene
CID 102621639
1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene
CID 114861988
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
2-[(2-chloro-5-fluorophenyl)methyl-propylamino]ethanol
CID 102609322

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene?
The IUPAC name of 2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene (CID 102621604) is 2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene.
What is the SMILES notation for 2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene?
The canonical SMILES for 2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene is CCCC(CBr)(CBr)Cc1cc(F)ccc1Cl.
What is the InChIKey of 2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene?
The InChIKey is BPXOUWFTAQHYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2ClF/c1-2-5-13(8-14,9-15)7-10-6-11(17)3-4-12(10)16/h3-4,6H,2,5,7-9H2,1H3.
What are the key properties of 2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene?
2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene has a molecular weight of 386.53 g/mol, XLogP of 5.60, 6 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)pentyl]-1-chloro-4-fluorobenzene is sourced from PubChem (CID 102621604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).