(2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane

C4H2Br2F6 — CID 97291901

IUPAC(2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane
SMILESFC(F)(F)[C@H](Br)[C@@H](Br)C(F)(F)F
InChIInChI=1S/C4H2Br2F6/c5-1(3(7,8)9)2(6)4(10,11)12/h1-2H/t1-,2-/m1/s1
InChIKeyCLDAABVXWZWULA-JCYAYHJZSA-N
MW323.86 g/mol
LogP3.64
Rot. Bonds1

About (2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane

(2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane (PubChem CID 97291901) has the molecular formula C4H2Br2F6 and a molecular weight of 323.86 g/mol. Its IUPAC name is (2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane.

Molecular Properties

Compound Name(2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane
PubChem CID97291901
Molecular FormulaC4H2Br2F6
Molecular Weight323.86 g/mol
Exact Mass321.84
IUPAC Name(2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane
SMILESFC(F)(F)[C@H](Br)[C@@H](Br)C(F)(F)F
InChIInChI=1S/C4H2Br2F6/c5-1(3(7,8)9)2(6)4(10,11)12/h1-2H/t1-,2-/m1/s1
InChIKeyCLDAABVXWZWULA-JCYAYHJZSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 53.64
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 (2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane?
The IUPAC name of (2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane (CID 97291901) is (2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane.
What is the SMILES notation for (2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane?
The canonical SMILES for (2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane is FC(F)(F)[C@H](Br)[C@@H](Br)C(F)(F)F.
What is the InChIKey of (2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane?
The InChIKey is CLDAABVXWZWULA-JCYAYHJZSA-N. The full InChI is InChI=1S/C4H2Br2F6/c5-1(3(7,8)9)2(6)4(10,11)12/h1-2H/t1-,2-/m1/s1.
What are the key properties of (2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane?
(2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane has a molecular weight of 323.86 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane is sourced from PubChem (CID 97291901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).