2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene

C13H15Br2F3 — CID 115512231

IUPAC2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1Br)C(C)Br
InChIInChI=1S/C13H15Br2F3/c1-7(2)12(8(3)14)10-5-4-9(6-11(10)15)13(16,17)18/h4-8,12H,1-3H3
InChIKeyABSHRKBZKLSJIJ-UHFFFAOYSA-N
MW388.07 g/mol
LogP5.99
Rot. Bonds3

About 2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene

2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene (PubChem CID 115512231) has the molecular formula C13H15Br2F3 and a molecular weight of 388.07 g/mol. Its IUPAC name is 2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene
PubChem CID115512231
Molecular FormulaC13H15Br2F3
Molecular Weight388.07 g/mol
Exact Mass385.95
IUPAC Name2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1Br)C(C)Br
InChIInChI=1S/C13H15Br2F3/c1-7(2)12(8(3)14)10-5-4-9(6-11(10)15)13(16,17)18/h4-8,12H,1-3H3
InChIKeyABSHRKBZKLSJIJ-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.07
LogP ≤ 55.99
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

(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
2-bromo-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene
CID 169138139
2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene
CID 115512250
1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 20613821
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid
CID 105424940
(3R)-3-amino-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131873275
ethane;2-propan-2-yl-5-(trifluoromethyl)phenol
CID 177136292

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene (CID 115512231) is 2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene is CC(C)C(c1ccc(C(F)(F)F)cc1Br)C(C)Br.
What is the InChIKey of 2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene?
The InChIKey is ABSHRKBZKLSJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2F3/c1-7(2)12(8(3)14)10-5-4-9(6-11(10)15)13(16,17)18/h4-8,12H,1-3H3.
What are the key properties of 2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene?
2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene has a molecular weight of 388.07 g/mol, XLogP of 5.99, 3 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-methylpentan-3-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 115512231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).