1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane

C4Br2Cl3F5 — CID 175098478

IUPAC1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane
SMILESFC(F)(F)C(F)(F)C(Cl)(Cl)C(Cl)(Br)Br
InChIInChI=1S/C4Br2Cl3F5/c5-3(6,9)1(7,8)2(10,11)4(12,13)14
InChIKeyLABMMAZJEHMQKJ-UHFFFAOYSA-N
MW409.20 g/mol
LogP5.04
Rot. Bonds2

About 1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane

1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane (PubChem CID 175098478) has the molecular formula C4Br2Cl3F5 and a molecular weight of 409.20 g/mol. Its IUPAC name is 1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane.

Molecular Properties

Compound Name1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane
PubChem CID175098478
Molecular FormulaC4Br2Cl3F5
Molecular Weight409.20 g/mol
Exact Mass405.74
IUPAC Name1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane
SMILESFC(F)(F)C(F)(F)C(Cl)(Cl)C(Cl)(Br)Br
InChIInChI=1S/C4Br2Cl3F5/c5-3(6,9)1(7,8)2(10,11)4(12,13)14
InChIKeyLABMMAZJEHMQKJ-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.20
LogP ≤ 55.04
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 1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane?
The IUPAC name of 1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane (CID 175098478) is 1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane.
What is the SMILES notation for 1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane?
The canonical SMILES for 1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane is FC(F)(F)C(F)(F)C(Cl)(Cl)C(Cl)(Br)Br.
What is the InChIKey of 1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane?
The InChIKey is LABMMAZJEHMQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Br2Cl3F5/c5-3(6,9)1(7,8)2(10,11)4(12,13)14.
What are the key properties of 1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane?
1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane has a molecular weight of 409.20 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-1,2,2-trichloro-3,3,4,4,4-pentafluorobutane is sourced from PubChem (CID 175098478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).