1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane

C4Br3Cl2F5 — CID 175103329

IUPAC1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane
SMILESFC(F)(F)C(F)(F)C(Br)(Br)C(Cl)(Cl)Br
InChIInChI=1S/C4Br3Cl2F5/c5-1(6,3(7,8)9)2(10,11)4(12,13)14
InChIKeyRACNAANNHYJRNM-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.20
Rot. Bonds2

About 1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane

1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane (PubChem CID 175103329) has the molecular formula C4Br3Cl2F5 and a molecular weight of 453.65 g/mol. Its IUPAC name is 1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane.

Molecular Properties

Compound Name1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane
PubChem CID175103329
Molecular FormulaC4Br3Cl2F5
Molecular Weight453.65 g/mol
Exact Mass449.68
IUPAC Name1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane
SMILESFC(F)(F)C(F)(F)C(Br)(Br)C(Cl)(Cl)Br
InChIInChI=1S/C4Br3Cl2F5/c5-1(6,3(7,8)9)2(10,11)4(12,13)14
InChIKeyRACNAANNHYJRNM-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane?
The IUPAC name of 1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane (CID 175103329) is 1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane.
What is the SMILES notation for 1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane?
The canonical SMILES for 1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane is FC(F)(F)C(F)(F)C(Br)(Br)C(Cl)(Cl)Br.
What is the InChIKey of 1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane?
The InChIKey is RACNAANNHYJRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Br3Cl2F5/c5-1(6,3(7,8)9)2(10,11)4(12,13)14.
What are the key properties of 1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane?
1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane has a molecular weight of 453.65 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-tribromo-1,1-dichloro-3,3,4,4,4-pentafluorobutane is sourced from PubChem (CID 175103329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).