1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene

C22H22Br2F6 — CID 91021135

IUPAC1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene
SMILESCC(C)c1cc(C(F)(F)F)c(Cc2c(Br)cc(C(C)(C)C)cc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C22H22Br2F6/c1-11(2)12-6-16(21(25,26)27)14(17(7-12)22(28,29)30)10-15-18(23)8-13(9-19(15)24)20(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeyFGQWVPKCFUWCEH-UHFFFAOYSA-N
MW560.21 g/mol
LogP9.26
Rot. Bonds3

About 1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene

1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene (PubChem CID 91021135) has the molecular formula C22H22Br2F6 and a molecular weight of 560.21 g/mol. Its IUPAC name is 1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene
PubChem CID91021135
Molecular FormulaC22H22Br2F6
Molecular Weight560.21 g/mol
Exact Mass558.00
IUPAC Name1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene
SMILESCC(C)c1cc(C(F)(F)F)c(Cc2c(Br)cc(C(C)(C)C)cc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C22H22Br2F6/c1-11(2)12-6-16(21(25,26)27)14(17(7-12)22(28,29)30)10-15-18(23)8-13(9-19(15)24)20(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeyFGQWVPKCFUWCEH-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.21
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,2'-Dibromo-4,4'-di-tert-butyl-biphenyl
CID 12541265
5,11,14,16-Tetrabromo-2,2,8,8-tetrafluorotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 16098069
1-Bromo-2-[[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]methyl]-5-phenyl-3-(trifluoromethyl)benzene
CID 86223160
5,11-Dibromo-2,2,8,8-tetrafluorotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 16097772
1,3-Dibromo-5-tert-butyl-2-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]benzene
CID 101131946
1-Bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene
CID 138964920
1-Bromo-2-(5,5-difluoropenta-3,4-dienyl)-3,5-dimethylbenzene
CID 176437697
2,2',6,6'-Tetrabromo-4,4'-di-tert-butyl-1,1'-biphenyl
CID 71349764
1-Bromo-3,7-di-tert-butylnaphthalene
CID 13140367
2,2'-Dibromo-4,4',5,5'-tetramethyl-1,1'-biphenyl
CID 15855234
1,3-Dibromo-5-(3,5-ditert-butylphenyl)benzene
CID 126607959
5,11,13,16-Tetrabromo-2,2,8,8-tetrafluorotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 16097773

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene?
The IUPAC name of 1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene (CID 91021135) is 1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene.
What is the SMILES notation for 1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene?
The canonical SMILES for 1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene is CC(C)c1cc(C(F)(F)F)c(Cc2c(Br)cc(C(C)(C)C)cc2Br)c(C(F)(F)F)c1.
What is the InChIKey of 1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene?
The InChIKey is FGQWVPKCFUWCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2F6/c1-11(2)12-6-16(21(25,26)27)14(17(7-12)22(28,29)30)10-15-18(23)8-13(9-19(15)24)20(3,4)5/h6-9,11H,10H2,1-5H3.
What are the key properties of 1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene?
1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene has a molecular weight of 560.21 g/mol, XLogP of 9.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene is sourced from PubChem (CID 91021135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).