N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide

C21H21F3N2O2 — CID 118422273

IUPACN-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide
SMILESCC(=NOCc1c(C)cccc1NC=O)c1ccc(C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O2/c1-13-4-3-5-20(25-12-27)18(13)11-28-26-14(2)16-8-9-17(15-6-7-15)19(10-16)21(22,23)24/h3-5,8-10,12,15H,6-7,11H2,1-2H3,(H,25,27)
InChIKeyPRPDJQQXXYRNCN-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.40
Rot. Bonds7

About N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide

N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide (PubChem CID 118422273) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide.

Molecular Properties

Compound NameN-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide
PubChem CID118422273
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide
SMILESCC(=NOCc1c(C)cccc1NC=O)c1ccc(C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O2/c1-13-4-3-5-20(25-12-27)18(13)11-28-26-14(2)16-8-9-17(15-6-7-15)19(10-16)21(22,23)24/h3-5,8-10,12,15H,6-7,11H2,1-2H3,(H,25,27)
InChIKeyPRPDJQQXXYRNCN-UHFFFAOYSA-N
XLogP5.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide?
The IUPAC name of N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide (CID 118422273) is N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide.
What is the SMILES notation for N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide?
The canonical SMILES for N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide is CC(=NOCc1c(C)cccc1NC=O)c1ccc(C2CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide?
The InChIKey is PRPDJQQXXYRNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-13-4-3-5-20(25-12-27)18(13)11-28-26-14(2)16-8-9-17(15-6-7-15)19(10-16)21(22,23)24/h3-5,8-10,12,15H,6-7,11H2,1-2H3,(H,25,27).
What are the key properties of N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide?
N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide has a molecular weight of 390.41 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]formamide is sourced from PubChem (CID 118422273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).