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

C19H19F3N2O4 — CID 76755352

IUPACmethyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(C(C)=NOCc2ccccc2C(F)(F)F)ccc1C
InChIInChI=1S/C19H19F3N2O4/c1-12-8-9-14(10-17(12)28-24-18(25)26-3)13(2)23-27-11-15-6-4-5-7-16(15)19(20,21)22/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyBXCKHTWIZIFOGU-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.60
Rot. Bonds6

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

methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate (PubChem CID 76755352) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
PubChem CID76755352
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Namemethyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(C(C)=NOCc2ccccc2C(F)(F)F)ccc1C
InChIInChI=1S/C19H19F3N2O4/c1-12-8-9-14(10-17(12)28-24-18(25)26-3)13(2)23-27-11-15-6-4-5-7-16(15)19(20,21)22/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyBXCKHTWIZIFOGU-UHFFFAOYSA-N
XLogP4.60
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.60
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-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
The IUPAC name of methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate (CID 76755352) is methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate.
What is the SMILES notation for methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
The canonical SMILES for methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate is COC(=O)NOc1cc(C(C)=NOCc2ccccc2C(F)(F)F)ccc1C.
What is the InChIKey of methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
The InChIKey is BXCKHTWIZIFOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-12-8-9-14(10-17(12)28-24-18(25)26-3)13(2)23-27-11-15-6-4-5-7-16(15)19(20,21)22/h4-10H,11H2,1-3H3,(H,24,25).
What are the key properties of methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate has a molecular weight of 396.37 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-methyl-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate is sourced from PubChem (CID 76755352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).