2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene

C13H15Br2F3 — CID 115512253

IUPAC2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene
SMILESCC(C)CC(Br)Cc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H15Br2F3/c1-8(2)5-11(14)6-9-3-4-10(7-12(9)15)13(16,17)18/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyISQDLZDSOFXSCQ-UHFFFAOYSA-N
MW388.07 g/mol
LogP5.82
Rot. Bonds4

About 2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene

2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene (PubChem CID 115512253) has the molecular formula C13H15Br2F3 and a molecular weight of 388.07 g/mol. Its IUPAC name is 2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene
PubChem CID115512253
Molecular FormulaC13H15Br2F3
Molecular Weight388.07 g/mol
Exact Mass385.95
IUPAC Name2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene
SMILESCC(C)CC(Br)Cc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H15Br2F3/c1-8(2)5-11(14)6-9-3-4-10(7-12(9)15)13(16,17)18/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyISQDLZDSOFXSCQ-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.07
LogP ≤ 55.82
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-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine
CID 115512198
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
2-bromo-1-(methoxymethyl)-4-(trifluoromethyl)benzene
CID 91883137
2-[2-bromo-4-(trifluoromethyl)phenyl]-1-cyclopropylethanamine
CID 115512206
1-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpropan-2-amine
CID 117112045
2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
CID 115511911
[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methanamine
CID 68512051
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187
2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene
CID 115512231
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene (CID 115512253) is 2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene is CC(C)CC(Br)Cc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene?
The InChIKey is ISQDLZDSOFXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2F3/c1-8(2)5-11(14)6-9-3-4-10(7-12(9)15)13(16,17)18/h3-4,7-8,11H,5-6H2,1-2H3.
What are the key properties of 2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene?
2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene has a molecular weight of 388.07 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 115512253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).