[2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate

C19H24F3NO6 — CID 87601668

IUPAC[2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H24F3NO6/c1-13(15-6-8-16(9-7-15)19(20,21)22)23-28-10-4-3-5-14-11-26-18(2,27-12-14)29-17(24)25/h6-9,14H,3-5,10-12H2,1-2H3,(H,24,25)
InChIKeyRCMVJYMEEBDGMD-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.65
Rot. Bonds8

About [2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate

[2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate (PubChem CID 87601668) has the molecular formula C19H24F3NO6 and a molecular weight of 419.40 g/mol. Its IUPAC name is [2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
PubChem CID87601668
Molecular FormulaC19H24F3NO6
Molecular Weight419.40 g/mol
Exact Mass419.16
IUPAC Name[2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H24F3NO6/c1-13(15-6-8-16(9-7-15)19(20,21)22)23-28-10-4-3-5-14-11-26-18(2,27-12-14)29-17(24)25/h6-9,14H,3-5,10-12H2,1-2H3,(H,24,25)
InChIKeyRCMVJYMEEBDGMD-UHFFFAOYSA-N
XLogP4.65
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The IUPAC name of [2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate (CID 87601668) is [2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate.
What is the SMILES notation for [2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The canonical SMILES for [2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate is CC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The InChIKey is RCMVJYMEEBDGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO6/c1-13(15-6-8-16(9-7-15)19(20,21)22)23-28-10-4-3-5-14-11-26-18(2,27-12-14)29-17(24)25/h6-9,14H,3-5,10-12H2,1-2H3,(H,24,25).
What are the key properties of [2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
[2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate has a molecular weight of 419.40 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate is sourced from PubChem (CID 87601668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).