1-bromo-3-[2-(bromomethyl)butyl]benzene

C11H14Br2 — CID 66041649

IUPAC1-bromo-3-[2-(bromomethyl)butyl]benzene
SMILESCCC(CBr)Cc1cccc(Br)c1
InChIInChI=1S/C11H14Br2/c1-2-9(8-12)6-10-4-3-5-11(13)7-10/h3-5,7,9H,2,6,8H2,1H3
InChIKeyDUPYAKHEMCGYBE-UHFFFAOYSA-N
MW306.04 g/mol
LogP4.41
Rot. Bonds4

About 1-bromo-3-[2-(bromomethyl)butyl]benzene

1-bromo-3-[2-(bromomethyl)butyl]benzene (PubChem CID 66041649) has the molecular formula C11H14Br2 and a molecular weight of 306.04 g/mol. Its IUPAC name is 1-bromo-3-[2-(bromomethyl)butyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-(bromomethyl)butyl]benzene
PubChem CID66041649
Molecular FormulaC11H14Br2
Molecular Weight306.04 g/mol
Exact Mass303.95
IUPAC Name1-bromo-3-[2-(bromomethyl)butyl]benzene
SMILESCCC(CBr)Cc1cccc(Br)c1
InChIInChI=1S/C11H14Br2/c1-2-9(8-12)6-10-4-3-5-11(13)7-10/h3-5,7,9H,2,6,8H2,1H3
InChIKeyDUPYAKHEMCGYBE-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.04
LogP ≤ 54.41
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-[(3-bromophenyl)methyl]-4-ethylhexan-1-ol
CID 82934582
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
CID 106459640
1-(3-bromophenyl)-4-ethylhexan-2-ol
CID 82919634
3-(3-bromophenyl)-2-[(3-bromophenyl)methyl]-N-ethylpropan-1-amine
CID 63523539
1-bromo-3-[2-[1-(3-bromophenyl)butan-2-yloxy]butyl]benzene
CID 67313726
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
CID 66041326
1-bromo-3-ethylbenzene;ethane
CID 143778556
1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
CID 143308934
1-bromo-3-(3-bromo-2-fluoropropyl)benzene
CID 122239684
1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene
CID 83142669

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(bromomethyl)butyl]benzene?
The IUPAC name of 1-bromo-3-[2-(bromomethyl)butyl]benzene (CID 66041649) is 1-bromo-3-[2-(bromomethyl)butyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-(bromomethyl)butyl]benzene?
The canonical SMILES for 1-bromo-3-[2-(bromomethyl)butyl]benzene is CCC(CBr)Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-(bromomethyl)butyl]benzene?
The InChIKey is DUPYAKHEMCGYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2/c1-2-9(8-12)6-10-4-3-5-11(13)7-10/h3-5,7,9H,2,6,8H2,1H3.
What are the key properties of 1-bromo-3-[2-(bromomethyl)butyl]benzene?
1-bromo-3-[2-(bromomethyl)butyl]benzene has a molecular weight of 306.04 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(bromomethyl)butyl]benzene is sourced from PubChem (CID 66041649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).