1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene

C11H12BrF3 — CID 145078321

IUPAC1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H12BrF3/c1-10(2,3)8-6-7(11(13,14)15)4-5-9(8)12/h4-6H,1-3H3
InChIKeyOMIHPDGBNVPZHZ-UHFFFAOYSA-N
MW281.12 g/mol
LogP4.77
Rot. Bonds

About 1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene

1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene (PubChem CID 145078321) has the molecular formula C11H12BrF3 and a molecular weight of 281.12 g/mol. Its IUPAC name is 1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene
PubChem CID145078321
Molecular FormulaC11H12BrF3
Molecular Weight281.12 g/mol
Exact Mass280.01
IUPAC Name1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H12BrF3/c1-10(2,3)8-6-7(11(13,14)15)4-5-9(8)12/h4-6H,1-3H3
InChIKeyOMIHPDGBNVPZHZ-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[4-bromo-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131433063
1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)benzene
CID 154685385
2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
CID 118325014
2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene
CID 123549410
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 154951797
1-(4-bromo-3-methylphenyl)-2,4-bis(trifluoromethyl)benzene
CID 164892534
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
1-(2-bromophenyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 62787298
1-(2-bromophenyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 62787303
1-bromo-2-tert-butyl-4-phenylbenzene
CID 166064936
1-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpropan-2-amine
CID 117112045

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene (CID 145078321) is 1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene is CC(C)(C)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene?
The InChIKey is OMIHPDGBNVPZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3/c1-10(2,3)8-6-7(11(13,14)15)4-5-9(8)12/h4-6H,1-3H3.
What are the key properties of 1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene?
1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene has a molecular weight of 281.12 g/mol, XLogP of 4.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 145078321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).