1-bromo-4-(1-chloro-3-methylpentyl)benzene

C12H16BrCl — CID 114875996

IUPAC1-bromo-4-(1-chloro-3-methylpentyl)benzene
SMILESCCC(C)CC(Cl)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrCl/c1-3-9(2)8-12(14)10-4-6-11(13)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyUDPBAFYMCCDXJJ-UHFFFAOYSA-N
MW275.62 g/mol
LogP5.17
Rot. Bonds4

About 1-bromo-4-(1-chloro-3-methylpentyl)benzene

1-bromo-4-(1-chloro-3-methylpentyl)benzene (PubChem CID 114875996) has the molecular formula C12H16BrCl and a molecular weight of 275.62 g/mol. Its IUPAC name is 1-bromo-4-(1-chloro-3-methylpentyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-chloro-3-methylpentyl)benzene
PubChem CID114875996
Molecular FormulaC12H16BrCl
Molecular Weight275.62 g/mol
Exact Mass274.01
IUPAC Name1-bromo-4-(1-chloro-3-methylpentyl)benzene
SMILESCCC(C)CC(Cl)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrCl/c1-3-9(2)8-12(14)10-4-6-11(13)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyUDPBAFYMCCDXJJ-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.62
LogP ≤ 55.17
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-bromo-4-(1-chloropropyl)benzene
CID 43114960
2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321
1-(4-bromophenyl)-3-methyl-N-propylpentan-1-amine
CID 55186607
1-amino-2-(4-bromophenyl)-5-methylheptan-3-ol
CID 114877278
1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine
CID 66056872
1-bromo-4-(1-chloro-2-methylpropyl)benzene
CID 63428554
3-(4-bromophenyl)-3-chloropropanal
CID 87667341
1-(4-bromophenyl)-N,4-dimethylhexan-2-amine
CID 62602616
[(1S)-1-(4-bromophenyl)propyl]azanium
CID 7127716
1-(4-bromophenyl)propane-1-thiol
CID 43124141
1-bromo-4-(3-methylpentyl)benzene
CID 156726956
(1R)-1-(4-bromophenyl)-2-methylbutan-1-amine
CID 131011695

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-chloro-3-methylpentyl)benzene?
The IUPAC name of 1-bromo-4-(1-chloro-3-methylpentyl)benzene (CID 114875996) is 1-bromo-4-(1-chloro-3-methylpentyl)benzene.
What is the SMILES notation for 1-bromo-4-(1-chloro-3-methylpentyl)benzene?
The canonical SMILES for 1-bromo-4-(1-chloro-3-methylpentyl)benzene is CCC(C)CC(Cl)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-chloro-3-methylpentyl)benzene?
The InChIKey is UDPBAFYMCCDXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl/c1-3-9(2)8-12(14)10-4-6-11(13)7-5-10/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 1-bromo-4-(1-chloro-3-methylpentyl)benzene?
1-bromo-4-(1-chloro-3-methylpentyl)benzene has a molecular weight of 275.62 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-chloro-3-methylpentyl)benzene is sourced from PubChem (CID 114875996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).