1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane

C6Br3Cl2F9 — CID 20558411

IUPAC1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane
SMILESFC(F)(F)C(F)(Cl)C(F)(Cl)C(F)(Br)C(F)(Br)C(F)(F)Br
InChIInChI=1S/C6Br3Cl2F9/c7-1(12,2(8,13)5(9,16)17)3(10,14)4(11,15)6(18,19)20
InChIKeyQVLVUGHHGHSPNI-UHFFFAOYSA-N
MW553.67 g/mol
LogP6.47
Rot. Bonds4

About 1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane

1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane (PubChem CID 20558411) has the molecular formula C6Br3Cl2F9 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane.

Molecular Properties

Compound Name1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane
PubChem CID20558411
Molecular FormulaC6Br3Cl2F9
Molecular Weight553.67 g/mol
Exact Mass549.68
IUPAC Name1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane
SMILESFC(F)(F)C(F)(Cl)C(F)(Cl)C(F)(Br)C(F)(Br)C(F)(F)Br
InChIInChI=1S/C6Br3Cl2F9/c7-1(12,2(8,13)5(9,16)17)3(10,14)4(11,15)6(18,19)20
InChIKeyQVLVUGHHGHSPNI-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane?
The IUPAC name of 1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane (CID 20558411) is 1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane.
What is the SMILES notation for 1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane?
The canonical SMILES for 1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane is FC(F)(F)C(F)(Cl)C(F)(Cl)C(F)(Br)C(F)(Br)C(F)(F)Br.
What is the InChIKey of 1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane?
The InChIKey is QVLVUGHHGHSPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Br3Cl2F9/c7-1(12,2(8,13)5(9,16)17)3(10,14)4(11,15)6(18,19)20.
What are the key properties of 1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane?
1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane has a molecular weight of 553.67 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-4,5-dichloro-1,1,2,3,4,5,6,6,6-nonafluorohexane is sourced from PubChem (CID 20558411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).