1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate

C19H26F6N2O2 — CID 166814002

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate
SMILESC=C/C=C\C=C(/C)CN(C)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H26F6N2O2/c1-5-6-7-8-14(2)13-26(4)17(3)9-11-27(12-10-17)16(28)29-15(18(20,21)22)19(23,24)25/h5-8,15H,1,9-13H2,2-4H3/b7-6-,14-8+
InChIKeyKJHRUDIQRNPEDZ-BHWOWGIZSA-N
MW428.42 g/mol
LogP5.09
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate (PubChem CID 166814002) has the molecular formula C19H26F6N2O2 and a molecular weight of 428.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate
PubChem CID166814002
Molecular FormulaC19H26F6N2O2
Molecular Weight428.42 g/mol
Exact Mass428.19
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate
SMILESC=C/C=C\C=C(/C)CN(C)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H26F6N2O2/c1-5-6-7-8-14(2)13-26(4)17(3)9-11-27(12-10-17)16(28)29-15(18(20,21)22)19(23,24)25/h5-8,15H,1,9-13H2,2-4H3/b7-6-,14-8+
InChIKeyKJHRUDIQRNPEDZ-BHWOWGIZSA-N
XLogP5.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate (CID 166814002) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate is C=C/C=C\C=C(/C)CN(C)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate?
The InChIKey is KJHRUDIQRNPEDZ-BHWOWGIZSA-N. The full InChI is InChI=1S/C19H26F6N2O2/c1-5-6-7-8-14(2)13-26(4)17(3)9-11-27(12-10-17)16(28)29-15(18(20,21)22)19(23,24)25/h5-8,15H,1,9-13H2,2-4H3/b7-6-,14-8+.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate has a molecular weight of 428.42 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166814002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).