N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde

C19H16F6N2O2 — CID 143726678

IUPACN-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde
SMILESCNC1=C(c2ccccc2)NC(c2ccc(C(F)(F)F)cc2)O1.O=CC(F)(F)F
InChIInChI=1S/C17H15F3N2O.C2HF3O/c1-21-16-14(11-5-3-2-4-6-11)22-15(23-16)12-7-9-13(10-8-12)17(18,19)20;3-2(4,5)1-6/h2-10,15,21-22H,1H3;1H
InChIKeyKNEJHMNXEUSTAL-UHFFFAOYSA-N
MW418.34 g/mol
LogP4.62
Rot. Bonds3

About N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde

N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 143726678) has the molecular formula C19H16F6N2O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde
PubChem CID143726678
Molecular FormulaC19H16F6N2O2
Molecular Weight418.34 g/mol
Exact Mass418.11
IUPAC NameN-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde
SMILESCNC1=C(c2ccccc2)NC(c2ccc(C(F)(F)F)cc2)O1.O=CC(F)(F)F
InChIInChI=1S/C17H15F3N2O.C2HF3O/c1-21-16-14(11-5-3-2-4-6-11)22-15(23-16)12-7-9-13(10-8-12)17(18,19)20;3-2(4,5)1-6/h2-10,15,21-22H,1H3;1H
InChIKeyKNEJHMNXEUSTAL-UHFFFAOYSA-N
XLogP4.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S)-2,2,3,3-tetrafluoro-1-(4-methylphenyl)pent-4-enyl]carbamate
CID 178251672
N-(2,4-diphenyl-2,3-dihydro-1,3-oxazol-5-yl)-2,2-difluorocyclopropane-1-carboxamide
CID 71085668
N-(2,4-diphenyl-2,3-dihydro-1,3-oxazol-5-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 71085672
2-[4-(2,2-Difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole
CID 139567758
2-cyclohexyl-N-methyl-4-phenyl-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde
CID 143726675
(Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde
CID 143726698
(Z)-N-methyl-2-(methylideneamino)-2-phenyl-1-[[2-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde
CID 143726727
2,2,2-trifluoro-N-[(Z)-2-(methylideneamino)-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenyl]acetamide
CID 143726730
4-(3,3,4,4,5,5-Hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole
CID 162575247
benzyl N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]carbamate
CID 172473864
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde
CID 175828463
N-(Benzyloxycarbonyl)-N'-(4-methylbenzyl)-N'-(trifluoroacetyl)-2-cyclopentene-1,2-diamine
CID 60169941

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde (CID 143726678) is N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde is CNC1=C(c2ccccc2)NC(c2ccc(C(F)(F)F)cc2)O1.O=CC(F)(F)F.
What is the InChIKey of N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is KNEJHMNXEUSTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O.C2HF3O/c1-21-16-14(11-5-3-2-4-6-11)22-15(23-16)12-7-9-13(10-8-12)17(18,19)20;3-2(4,5)1-6/h2-10,15,21-22H,1H3;1H.
What are the key properties of N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde?
N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 418.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 143726678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).