ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine

C19H19F3N4O2 — CID 163393745

IUPACethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine
SMILESCc1ccc(C2CC(N)=NO2)cc1Oc1cccc(C(F)(F)F)c1.[H]/N=C/C=N/[H]
InChIInChI=1S/C17H15F3N2O2.C2H4N2/c1-10-5-6-11(15-9-16(21)22-24-15)7-14(10)23-13-4-2-3-12(8-13)17(18,19)20;3-1-2-4/h2-8,15H,9H2,1H3,(H2,21,22);1-4H/b;3-1+,4-2+
InChIKeyANSJHFQPUHIEIV-BZGZIVBQSA-N
MW392.38 g/mol
LogP4.83
Rot. Bonds4

About ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine

ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine (PubChem CID 163393745) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine.

Molecular Properties

Compound Nameethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine
PubChem CID163393745
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Nameethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine
SMILESCc1ccc(C2CC(N)=NO2)cc1Oc1cccc(C(F)(F)F)c1.[H]/N=C/C=N/[H]
InChIInChI=1S/C17H15F3N2O2.C2H4N2/c1-10-5-6-11(15-9-16(21)22-24-15)7-14(10)23-13-4-2-3-12(8-13)17(18,19)20;3-1-2-4/h2-8,15H,9H2,1H3,(H2,21,22);1-4H/b;3-1+,4-2+
InChIKeyANSJHFQPUHIEIV-BZGZIVBQSA-N
XLogP4.83
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine?
The IUPAC name of ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine (CID 163393745) is ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine.
What is the SMILES notation for ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine?
The canonical SMILES for ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine is Cc1ccc(C2CC(N)=NO2)cc1Oc1cccc(C(F)(F)F)c1.[H]/N=C/C=N/[H].
What is the InChIKey of ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine?
The InChIKey is ANSJHFQPUHIEIV-BZGZIVBQSA-N. The full InChI is InChI=1S/C17H15F3N2O2.C2H4N2/c1-10-5-6-11(15-9-16(21)22-24-15)7-14(10)23-13-4-2-3-12(8-13)17(18,19)20;3-1-2-4/h2-8,15H,9H2,1H3,(H2,21,22);1-4H/b;3-1+,4-2+.
What are the key properties of ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine?
ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine has a molecular weight of 392.38 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diimine;5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-amine is sourced from PubChem (CID 163393745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).