N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine

C12H12F3NO2 — CID 134986240

IUPACN-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine
SMILESCOCOC(=C=NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-17-9-18-11(12(13,14)15)8-16-7-10-5-3-2-4-6-10/h2-6H,7,9H2,1H3
InChIKeyVSMHCWNRBQARGU-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.92
Rot. Bonds5

About N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine

N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine (PubChem CID 134986240) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine.

Molecular Properties

Compound NameN-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine
PubChem CID134986240
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC NameN-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine
SMILESCOCOC(=C=NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-17-9-18-11(12(13,14)15)8-16-7-10-5-3-2-4-6-10/h2-6H,7,9H2,1H3
InChIKeyVSMHCWNRBQARGU-UHFFFAOYSA-N
XLogP2.92
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine with MolForge

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

Launch Full Analysis

Related Compounds

Diethyl N-benzylimidocarbonate
CID 80429
N-benzyl-3,3,3-trifluoro-2-(oxan-2-yloxy)prop-1-en-1-imine
CID 14436608
(Z)-N-benzyl-1,3,3,3-tetrafluoro-2-(methoxymethoxy)prop-1-en-1-amine
CID 134920915
3,3,3-trifluoro-2-(oxan-2-yloxy)-N-[(1R)-1-phenylethyl]prop-1-en-1-imine
CID 134920916
3,3,3-trifluoro-2-(methoxymethoxy)-N-[(1R)-1-phenylethyl]prop-1-en-1-imine
CID 134986322
N-benzyl-1,1-dimethoxymethanimine
CID 12683291
2,2-dimethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanimine
CID 171922386
N-benzyl-1-ethoxy-1-propan-2-yloxymethanimine
CID 21512150
sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 101021559

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine?
The IUPAC name of N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine (CID 134986240) is N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine.
What is the SMILES notation for N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine?
The canonical SMILES for N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine is COCOC(=C=NCc1ccccc1)C(F)(F)F.
What is the InChIKey of N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine?
The InChIKey is VSMHCWNRBQARGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-17-9-18-11(12(13,14)15)8-16-7-10-5-3-2-4-6-10/h2-6H,7,9H2,1H3.
What are the key properties of N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine?
N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine has a molecular weight of 259.23 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine is sourced from PubChem (CID 134986240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).