methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate

C18H17F3N2O3 — CID 54229541

IUPACmethyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3/c1-12(13-7-5-8-15(10-13)18(19,20)21)23-26-11-14-6-3-4-9-16(14)22-17(24)25-2/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyQIGNIZYBKYPIHN-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.82
Rot. Bonds5

About methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate

methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate (PubChem CID 54229541) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate
PubChem CID54229541
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Namemethyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3/c1-12(13-7-5-8-15(10-13)18(19,20)21)23-26-11-14-6-3-4-9-16(14)22-17(24)25-2/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyQIGNIZYBKYPIHN-UHFFFAOYSA-N
XLogP4.82
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate?
The IUPAC name of methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate (CID 54229541) is methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate is COC(=O)Nc1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate?
The InChIKey is QIGNIZYBKYPIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-12(13-7-5-8-15(10-13)18(19,20)21)23-26-11-14-6-3-4-9-16(14)22-17(24)25-2/h3-10H,11H2,1-2H3,(H,22,24).
What are the key properties of methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate?
methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate has a molecular weight of 366.34 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbamate is sourced from PubChem (CID 54229541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).