(1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane

C6H3Br2F9O — CID 97290815

IUPAC(1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane
SMILESFC(F)C(F)(F)CO[C@@](F)(Br)[C@](F)(Br)C(F)(F)F
InChIInChI=1S/C6H3Br2F9O/c7-4(13,6(15,16)17)5(8,14)18-1-3(11,12)2(9)10/h2H,1H2/t4-,5-/m1/s1
InChIKeyIQOBRELAYPOQIZ-RFZPGFLSSA-N
MW421.88 g/mol
LogP4.54
Rot. Bonds5

About (1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane

(1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane (PubChem CID 97290815) has the molecular formula C6H3Br2F9O and a molecular weight of 421.88 g/mol. Its IUPAC name is (1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane.

Molecular Properties

Compound Name(1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane
PubChem CID97290815
Molecular FormulaC6H3Br2F9O
Molecular Weight421.88 g/mol
Exact Mass419.84
IUPAC Name(1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane
SMILESFC(F)C(F)(F)CO[C@@](F)(Br)[C@](F)(Br)C(F)(F)F
InChIInChI=1S/C6H3Br2F9O/c7-4(13,6(15,16)17)5(8,14)18-1-3(11,12)2(9)10/h2H,1H2/t4-,5-/m1/s1
InChIKeyIQOBRELAYPOQIZ-RFZPGFLSSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3,3-pentafluoropropoxy)propane
CID 2778205
1,2-Dibromo-1,2,3,3,3-pentafluoro-1-(2,2,2-trifluoroethoxy)propane
CID 2778295
1,2-Dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane
CID 2778644
2,3-Dibromo-3-ethoxy-1,1,1-trifluoropropane
CID 10518283
1,2-Dibromo-1-ethoxy-1,2,3,3,3-pentafluoropropane
CID 86185537
1,2-Dibromoperfluoroisobutyl ethyl ether
CID 129802585
1-Bromo-1,1,2,2,3,3-hexafluoro-3-(2,2,2-trifluoroethoxy)propane
CID 89517151
1,2-Dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane
CID 162717935
1,2-Dibromo-1,1,2,3,3-pentafluoro-3-(2,2,3,3-tetrafluoropropoxy)propane
CID 2758041
2,2,3-Tribromo-3-ethoxy-1,1,1-trifluoropropane
CID 10595847
(1S,2S)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane
CID 97290813
(1R,2S)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane
CID 97290814

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane?
The IUPAC name of (1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane (CID 97290815) is (1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane.
What is the SMILES notation for (1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane?
The canonical SMILES for (1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane is FC(F)C(F)(F)CO[C@@](F)(Br)[C@](F)(Br)C(F)(F)F.
What is the InChIKey of (1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane?
The InChIKey is IQOBRELAYPOQIZ-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H3Br2F9O/c7-4(13,6(15,16)17)5(8,14)18-1-3(11,12)2(9)10/h2H,1H2/t4-,5-/m1/s1.
What are the key properties of (1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane?
(1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane has a molecular weight of 421.88 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane is sourced from PubChem (CID 97290815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).