1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

C9H3Br2F7 — CID 91107676

IUPAC1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
SMILESFC(F)(F)C(F)(c1cc(Br)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C9H3Br2F7/c10-5-1-4(2-6(11)3-5)7(12,8(13,14)15)9(16,17)18/h1-3H
InChIKeySCSUYDYWFTXXDT-UHFFFAOYSA-N
MW403.92 g/mol
LogP5.50
Rot. Bonds1

About 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene (PubChem CID 91107676) has the molecular formula C9H3Br2F7 and a molecular weight of 403.92 g/mol. Its IUPAC name is 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
PubChem CID91107676
Molecular FormulaC9H3Br2F7
Molecular Weight403.92 g/mol
Exact Mass401.85
IUPAC Name1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
SMILESFC(F)(F)C(F)(c1cc(Br)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C9H3Br2F7/c10-5-1-4(2-6(11)3-5)7(12,8(13,14)15)9(16,17)18/h1-3H
InChIKeySCSUYDYWFTXXDT-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.92
LogP ≤ 55.50
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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The IUPAC name of 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene (CID 91107676) is 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene.
What is the SMILES notation for 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The canonical SMILES for 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene is FC(F)(F)C(F)(c1cc(Br)cc(Br)c1)C(F)(F)F.
What is the InChIKey of 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The InChIKey is SCSUYDYWFTXXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br2F7/c10-5-1-4(2-6(11)3-5)7(12,8(13,14)15)9(16,17)18/h1-3H.
What are the key properties of 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene has a molecular weight of 403.92 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene is sourced from PubChem (CID 91107676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).