1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate

C24H19F6NO6 — CID 71656313

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H19F6NO6/c25-23(26,27)21(24(28,29)30)37-22(32)31-7-5-13(6-8-31)20(14-1-3-16-18(9-14)35-11-33-16)15-2-4-17-19(10-15)36-12-34-17/h1-4,9-10,21H,5-8,11-12H2
InChIKeyMZKFJOCKACTXKR-UHFFFAOYSA-N
MW531.41 g/mol
LogP5.67
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate (PubChem CID 71656313) has the molecular formula C24H19F6NO6 and a molecular weight of 531.41 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate
PubChem CID71656313
Molecular FormulaC24H19F6NO6
Molecular Weight531.41 g/mol
Exact Mass531.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H19F6NO6/c25-23(26,27)21(24(28,29)30)37-22(32)31-7-5-13(6-8-31)20(14-1-3-16-18(9-14)35-11-33-16)15-2-4-17-19(10-15)36-12-34-17/h1-4,9-10,21H,5-8,11-12H2
InChIKeyMZKFJOCKACTXKR-UHFFFAOYSA-N
XLogP5.67
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate (CID 71656313) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate?
The InChIKey is MZKFJOCKACTXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6NO6/c25-23(26,27)21(24(28,29)30)37-22(32)31-7-5-13(6-8-31)20(14-1-3-16-18(9-14)35-11-33-16)15-2-4-17-19(10-15)36-12-34-17/h1-4,9-10,21H,5-8,11-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate has a molecular weight of 531.41 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 71656313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).