methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate

C19H17F5N2O4 — CID 58308840

IUPACmethyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2ccccc2C(F)(F)F)ccc1C(F)F
InChIInChI=1S/C19H17F5N2O4/c1-11(25-29-10-13-5-3-4-6-15(13)19(22,23)24)12-7-8-14(17(20)21)16(9-12)30-26-18(27)28-2/h3-9,17H,10H2,1-2H3,(H,26,27)/b25-11+
InChIKeyKVPBWMFPLBIINX-OPEKNORGSA-N
MW432.35 g/mol
LogP5.23
Rot. Bonds7

About methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate

methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate (PubChem CID 58308840) has the molecular formula C19H17F5N2O4 and a molecular weight of 432.35 g/mol. Its IUPAC name is methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
PubChem CID58308840
Molecular FormulaC19H17F5N2O4
Molecular Weight432.35 g/mol
Exact Mass432.11
IUPAC Namemethyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2ccccc2C(F)(F)F)ccc1C(F)F
InChIInChI=1S/C19H17F5N2O4/c1-11(25-29-10-13-5-3-4-6-15(13)19(22,23)24)12-7-8-14(17(20)21)16(9-12)30-26-18(27)28-2/h3-9,17H,10H2,1-2H3,(H,26,27)/b25-11+
InChIKeyKVPBWMFPLBIINX-OPEKNORGSA-N
XLogP5.23
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
The IUPAC name of methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate (CID 58308840) is methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate.
What is the SMILES notation for methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
The canonical SMILES for methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate is COC(=O)NOc1cc(/C(C)=N/OCc2ccccc2C(F)(F)F)ccc1C(F)F.
What is the InChIKey of methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
The InChIKey is KVPBWMFPLBIINX-OPEKNORGSA-N. The full InChI is InChI=1S/C19H17F5N2O4/c1-11(25-29-10-13-5-3-4-6-15(13)19(22,23)24)12-7-8-14(17(20)21)16(9-12)30-26-18(27)28-2/h3-9,17H,10H2,1-2H3,(H,26,27)/b25-11+.
What are the key properties of methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate has a molecular weight of 432.35 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(difluoromethyl)-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate is sourced from PubChem (CID 58308840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).