1-(2-bromo-3-methylpentyl)-4-chlorobenzene

C12H16BrCl — CID 63543295

IUPAC1-(2-bromo-3-methylpentyl)-4-chlorobenzene
SMILESCCC(C)C(Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16BrCl/c1-3-9(2)12(13)8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyOGPHEKZIHBONSN-UHFFFAOYSA-N
MW275.62 g/mol
LogP4.69
Rot. Bonds4

About 1-(2-bromo-3-methylpentyl)-4-chlorobenzene

1-(2-bromo-3-methylpentyl)-4-chlorobenzene (PubChem CID 63543295) has the molecular formula C12H16BrCl and a molecular weight of 275.62 g/mol. Its IUPAC name is 1-(2-bromo-3-methylpentyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-bromo-3-methylpentyl)-4-chlorobenzene
PubChem CID63543295
Molecular FormulaC12H16BrCl
Molecular Weight275.62 g/mol
Exact Mass274.01
IUPAC Name1-(2-bromo-3-methylpentyl)-4-chlorobenzene
SMILESCCC(C)C(Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16BrCl/c1-3-9(2)12(13)8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyOGPHEKZIHBONSN-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.62
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

4-(2-bromo-3-methylpentyl)-1,2-dichlorobenzene
CID 63529593
1-(2-bromo-4-methylhexyl)-4-chlorobenzene
CID 114876742
1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene
CID 83151006
1-(4-chlorophenyl)-N-ethyl-3-methylpentan-2-amine
CID 61066271
1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene
CID 104522169
(2R)-1-(4-chlorophenyl)-N,N-dimethylpropan-2-amine
CID 59871381
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
1-(4-chlorophenyl)propan-2-amine
CID 3127
[(2R)-1-(4-chlorophenyl)propan-2-yl]azanium
CID 6927062
2-bromo-1-(4-chlorophenyl)pentan-3-one
CID 62396030
4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene
CID 63529922
1-(4-chlorophenyl)-4-methylhexan-2-ol
CID 62607986

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylpentyl)-4-chlorobenzene?
The IUPAC name of 1-(2-bromo-3-methylpentyl)-4-chlorobenzene (CID 63543295) is 1-(2-bromo-3-methylpentyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-bromo-3-methylpentyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-bromo-3-methylpentyl)-4-chlorobenzene is CCC(C)C(Br)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(2-bromo-3-methylpentyl)-4-chlorobenzene?
The InChIKey is OGPHEKZIHBONSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl/c1-3-9(2)12(13)8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 1-(2-bromo-3-methylpentyl)-4-chlorobenzene?
1-(2-bromo-3-methylpentyl)-4-chlorobenzene has a molecular weight of 275.62 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylpentyl)-4-chlorobenzene is sourced from PubChem (CID 63543295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).