1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane

C13H2Cl4F18O2 — CID 54351320

IUPAC1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane
SMILESFC1(F)C(F)(F)C(F)(OCOC2(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C2(F)Cl)C(F)(Cl)C(F)(F)C1(F)Cl
InChIInChI=1S/C13H2Cl4F18O2/c14-2(18)6(22,23)4(16,20)12(34,10(30,31)8(2,26)27)36-1-37-13(35)5(17,21)7(24,25)3(15,19)9(28,29)11(13,32)33/h1H2
InChIKeyUFZILWGDOPYPCM-UHFFFAOYSA-N
MW673.93 g/mol
LogP7.77
Rot. Bonds4

About 1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane

1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane (PubChem CID 54351320) has the molecular formula C13H2Cl4F18O2 and a molecular weight of 673.93 g/mol. Its IUPAC name is 1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane.

Molecular Properties

Compound Name1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane
PubChem CID54351320
Molecular FormulaC13H2Cl4F18O2
Molecular Weight673.93 g/mol
Exact Mass671.85
IUPAC Name1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane
SMILESFC1(F)C(F)(F)C(F)(OCOC2(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C2(F)Cl)C(F)(Cl)C(F)(F)C1(F)Cl
InChIInChI=1S/C13H2Cl4F18O2/c14-2(18)6(22,23)4(16,20)12(34,10(30,31)8(2,26)27)36-1-37-13(35)5(17,21)7(24,25)3(15,19)9(28,29)11(13,32)33/h1H2
InChIKeyUFZILWGDOPYPCM-UHFFFAOYSA-N
XLogP7.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.93
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane?
The IUPAC name of 1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane (CID 54351320) is 1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane.
What is the SMILES notation for 1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane?
The canonical SMILES for 1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane is FC1(F)C(F)(F)C(F)(OCOC2(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C2(F)Cl)C(F)(Cl)C(F)(F)C1(F)Cl.
What is the InChIKey of 1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane?
The InChIKey is UFZILWGDOPYPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2Cl4F18O2/c14-2(18)6(22,23)4(16,20)12(34,10(30,31)8(2,26)27)36-1-37-13(35)5(17,21)7(24,25)3(15,19)9(28,29)11(13,32)33/h1H2.
What are the key properties of 1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane?
1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane has a molecular weight of 673.93 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-[(2,4-dichloro-1,2,3,3,4,5,5,6,6-nonafluorocyclohexyl)oxymethoxy]-1,2,3,3,4,4,5,6,6-nonafluorocyclohexane is sourced from PubChem (CID 54351320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).