1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene

C24H28Br2F6 — CID 170309179

IUPAC1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene
SMILESCc1c(Br)ccc(C(C)(C)C)c1C(F)(F)F.Cc1cc(C(C)(C)C)c(C(F)(F)F)cc1Br
InChIInChI=1S/2C12H14BrF3/c1-7-5-8(11(2,3)4)9(6-10(7)13)12(14,15)16;1-7-9(13)6-5-8(11(2,3)4)10(7)12(14,15)16/h2*5-6H,1-4H3
InChIKeyUTFBWCNCJQJFQB-UHFFFAOYSA-N
MW590.28 g/mol
LogP10.15
Rot. Bonds

About 1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene

1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene (PubChem CID 170309179) has the molecular formula C24H28Br2F6 and a molecular weight of 590.28 g/mol. Its IUPAC name is 1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene
PubChem CID170309179
Molecular FormulaC24H28Br2F6
Molecular Weight590.28 g/mol
Exact Mass588.05
IUPAC Name1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene
SMILESCc1c(Br)ccc(C(C)(C)C)c1C(F)(F)F.Cc1cc(C(C)(C)C)c(C(F)(F)F)cc1Br
InChIInChI=1S/2C12H14BrF3/c1-7-5-8(11(2,3)4)9(6-10(7)13)12(14,15)16;1-7-9(13)6-5-8(11(2,3)4)10(7)12(14,15)16/h2*5-6H,1-4H3
InChIKeyUTFBWCNCJQJFQB-UHFFFAOYSA-N
XLogP10.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.28
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene (CID 170309179) is 1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene is Cc1c(Br)ccc(C(C)(C)C)c1C(F)(F)F.Cc1cc(C(C)(C)C)c(C(F)(F)F)cc1Br.
What is the InChIKey of 1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene?
The InChIKey is UTFBWCNCJQJFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14BrF3/c1-7-5-8(11(2,3)4)9(6-10(7)13)12(14,15)16;1-7-9(13)6-5-8(11(2,3)4)10(7)12(14,15)16/h2*5-6H,1-4H3.
What are the key properties of 1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene?
1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene has a molecular weight of 590.28 g/mol, XLogP of 10.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 170309179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).