1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene

C13H18BrCl — CID 63470847

IUPAC1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene
SMILESCC(C)(C)C(Br)CCc1ccc(Cl)cc1
InChIInChI=1S/C13H18BrCl/c1-13(2,3)12(14)9-6-10-4-7-11(15)8-5-10/h4-5,7-8,12H,6,9H2,1-3H3
InChIKeyDRWNPVIGOBVIPE-UHFFFAOYSA-N
MW289.64 g/mol
LogP5.08
Rot. Bonds3

About 1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene

1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene (PubChem CID 63470847) has the molecular formula C13H18BrCl and a molecular weight of 289.64 g/mol. Its IUPAC name is 1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene
PubChem CID63470847
Molecular FormulaC13H18BrCl
Molecular Weight289.64 g/mol
Exact Mass288.03
IUPAC Name1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene
SMILESCC(C)(C)C(Br)CCc1ccc(Cl)cc1
InChIInChI=1S/C13H18BrCl/c1-13(2,3)12(14)9-6-10-4-7-11(15)8-5-10/h4-5,7-8,12H,6,9H2,1-3H3
InChIKeyDRWNPVIGOBVIPE-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.64
LogP ≤ 55.08
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-(3-bromopentyl)-4-chlorobenzene
CID 63470473
1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene
CID 64509236
1-(4-bromo-3-methylbutyl)-4-chlorobenzene
CID 64673348
1-(3-bromo-3-phenylpropyl)-4-chlorobenzene
CID 63472364
1-(3-bromo-3-cyclopropylpropyl)-4-chlorobenzene
CID 63471892
1-amino-3-(4-chlorophenyl)propan-1-ol
CID 68900643
1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene
CID 63543129
4-[4-(4-chlorophenyl)phenyl]butan-2-amine
CID 82541976
1-(4-chlorophenyl)hexan-3-amine
CID 43370464
1,4-bis[(3S)-3-bromobutyl]benzene
CID 95239997
1-chloro-4-[(3S)-3-phenylbutyl]benzene
CID 174392124
1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene
CID 106646666

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene?
The IUPAC name of 1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene (CID 63470847) is 1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene.
What is the SMILES notation for 1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene?
The canonical SMILES for 1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene is CC(C)(C)C(Br)CCc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene?
The InChIKey is DRWNPVIGOBVIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl/c1-13(2,3)12(14)9-6-10-4-7-11(15)8-5-10/h4-5,7-8,12H,6,9H2,1-3H3.
What are the key properties of 1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene?
1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene has a molecular weight of 289.64 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene is sourced from PubChem (CID 63470847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).