(E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine

C8H14F3N3O — CID 169213418

IUPAC(E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine
SMILESCOCC(C)/N=C(C(/N)=C\N)\C(F)(F)F
InChIInChI=1S/C8H14F3N3O/c1-5(4-15-2)14-7(6(13)3-12)8(9,10)11/h3,5H,4,12-13H2,1-2H3/b6-3+,14-7-
InChIKeyPXRMRPJVBIYMKI-PJTBNZIESA-N
MW225.21 g/mol
LogP0.78
Rot. Bonds4

About (E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine

(E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine (PubChem CID 169213418) has the molecular formula C8H14F3N3O and a molecular weight of 225.21 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine
PubChem CID169213418
Molecular FormulaC8H14F3N3O
Molecular Weight225.21 g/mol
Exact Mass225.11
IUPAC Name(E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine
SMILESCOCC(C)/N=C(C(/N)=C\N)\C(F)(F)F
InChIInChI=1S/C8H14F3N3O/c1-5(4-15-2)14-7(6(13)3-12)8(9,10)11/h3,5H,4,12-13H2,1-2H3/b6-3+,14-7-
InChIKeyPXRMRPJVBIYMKI-PJTBNZIESA-N
XLogP0.78
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine
CID 169213599
ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate
CID 174139166
N'-(1-methoxypropan-2-yl)ethanimidamide
CID 62049796
[(2R)-1-methoxy-3-oxopropan-2-yl] carbamate
CID 175397204
(E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine
CID 169213393
2-(1-methoxypropan-2-yl)-1-phenylguanidine
CID 62364056
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
CID 143575654
N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylpropan-1-imine
CID 10888172
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-3-methoxypropyl)amino]methyl]propanimidamide
CID 103369872
N'-(4-methoxybutan-2-yl)-2,2-dimethylpropanimidamide
CID 64604534
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775883
3,3,3-trifluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]propanimidamide
CID 103369608

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine?
The IUPAC name of (E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine (CID 169213418) is (E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine?
The canonical SMILES for (E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine is COCC(C)/N=C(C(/N)=C\N)\C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine?
The InChIKey is PXRMRPJVBIYMKI-PJTBNZIESA-N. The full InChI is InChI=1S/C8H14F3N3O/c1-5(4-15-2)14-7(6(13)3-12)8(9,10)11/h3,5H,4,12-13H2,1-2H3/b6-3+,14-7-.
What are the key properties of (E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine?
(E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine has a molecular weight of 225.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine is sourced from PubChem (CID 169213418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).