1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene

C17H10Br4F6 — CID 20728680

IUPAC1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene
SMILESCc1c(Br)cc(C(c2cc(Br)c(C)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C17H10Br4F6/c1-7-11(18)3-9(4-12(7)19)15(16(22,23)24,17(25,26)27)10-5-13(20)8(2)14(21)6-10/h3-6H,1-2H3
InChIKeyZCEMZLDVIYNTSN-UHFFFAOYSA-N
MW647.87 g/mol
LogP8.76
Rot. Bonds2

About 1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene

1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene (PubChem CID 20728680) has the molecular formula C17H10Br4F6 and a molecular weight of 647.87 g/mol. Its IUPAC name is 1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene
PubChem CID20728680
Molecular FormulaC17H10Br4F6
Molecular Weight647.87 g/mol
Exact Mass643.74
IUPAC Name1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene
SMILESCc1c(Br)cc(C(c2cc(Br)c(C)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C17H10Br4F6/c1-7-11(18)3-9(4-12(7)19)15(16(22,23)24,17(25,26)27)10-5-13(20)8(2)14(21)6-10/h3-6H,1-2H3
InChIKeyZCEMZLDVIYNTSN-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.87
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene?
The IUPAC name of 1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene (CID 20728680) is 1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene.
What is the SMILES notation for 1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene?
The canonical SMILES for 1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene is Cc1c(Br)cc(C(c2cc(Br)c(C)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br.
What is the InChIKey of 1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene?
The InChIKey is ZCEMZLDVIYNTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br4F6/c1-7-11(18)3-9(4-12(7)19)15(16(22,23)24,17(25,26)27)10-5-13(20)8(2)14(21)6-10/h3-6H,1-2H3.
What are the key properties of 1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene?
1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene has a molecular weight of 647.87 g/mol, XLogP of 8.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene is sourced from PubChem (CID 20728680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).