1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

C10H3Br2F9 — CID 87301204

IUPAC1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(c1cc(Br)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H3Br2F9/c11-5-1-4(2-6(12)3-5)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-3H
InChIKeyNHHSVVYXLQLMJJ-UHFFFAOYSA-N
MW453.92 g/mol
LogP6.14
Rot. Bonds2

About 1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (PubChem CID 87301204) has the molecular formula C10H3Br2F9 and a molecular weight of 453.92 g/mol. Its IUPAC name is 1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
PubChem CID87301204
Molecular FormulaC10H3Br2F9
Molecular Weight453.92 g/mol
Exact Mass451.85
IUPAC Name1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(c1cc(Br)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H3Br2F9/c11-5-1-4(2-6(12)3-5)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-3H
InChIKeyNHHSVVYXLQLMJJ-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The IUPAC name of 1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (CID 87301204) is 1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.
What is the SMILES notation for 1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The canonical SMILES for 1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is FC(F)(F)C(F)(F)C(F)(c1cc(Br)cc(Br)c1)C(F)(F)F.
What is the InChIKey of 1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The InChIKey is NHHSVVYXLQLMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Br2F9/c11-5-1-4(2-6(12)3-5)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-3H.
What are the key properties of 1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene has a molecular weight of 453.92 g/mol, XLogP of 6.14, 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-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is sourced from PubChem (CID 87301204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).