(2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane

C8ClF15O — CID 98114912

IUPAC(2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane
SMILESFC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC1(F)F
InChIInChI=1S/C8ClF15O/c9-7(21,22)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20)8(23,24)25-6/t6-/m1/s1
InChIKeyQRAOUEBOJOCMCE-ZCFIWIBFSA-N
MW432.51 g/mol
LogP5.28
Rot. Bonds6

About (2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane

(2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane (PubChem CID 98114912) has the molecular formula C8ClF15O and a molecular weight of 432.51 g/mol. Its IUPAC name is (2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane.

Molecular Properties

Compound Name(2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane
PubChem CID98114912
Molecular FormulaC8ClF15O
Molecular Weight432.51 g/mol
Exact Mass431.94
IUPAC Name(2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane
SMILESFC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC1(F)F
InChIInChI=1S/C8ClF15O/c9-7(21,22)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20)8(23,24)25-6/t6-/m1/s1
InChIKeyQRAOUEBOJOCMCE-ZCFIWIBFSA-N
XLogP5.28
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.28
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane?
The IUPAC name of (2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane (CID 98114912) is (2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane.
What is the SMILES notation for (2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane?
The canonical SMILES for (2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane is FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC1(F)F.
What is the InChIKey of (2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane?
The InChIKey is QRAOUEBOJOCMCE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8ClF15O/c9-7(21,22)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20)8(23,24)25-6/t6-/m1/s1.
What are the key properties of (2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane?
(2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane has a molecular weight of 432.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3,3-trifluorooxirane is sourced from PubChem (CID 98114912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).