(E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine

C16H19F3N2O4 — CID 164856476

IUPAC(E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine
SMILES[H]/N=C(\C=C(/N)OCC1COCCO1)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O4/c17-16(18,19)10-25-12-3-1-11(2-4-12)14(20)7-15(21)24-9-13-8-22-5-6-23-13/h1-4,7,13,20H,5-6,8-10,21H2/b15-7+,20-14+
InChIKeyZQOWGPPOALOYRO-UTNPLVRFSA-N
MW360.33 g/mol
LogP2.23
Rot. Bonds7

About (E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine

(E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine (PubChem CID 164856476) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is (E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine
PubChem CID164856476
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name(E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine
SMILES[H]/N=C(\C=C(/N)OCC1COCCO1)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O4/c17-16(18,19)10-25-12-3-1-11(2-4-12)14(20)7-15(21)24-9-13-8-22-5-6-23-13/h1-4,7,13,20H,5-6,8-10,21H2/b15-7+,20-14+
InChIKeyZQOWGPPOALOYRO-UTNPLVRFSA-N
XLogP2.23
TPSA86.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane
CID 164856629
2-(1,4-dioxan-2-ylmethoxy)-4,5-dimethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine
CID 164856080
5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487006
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
4-(oxolan-2-ylmethoxy)-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 16580872
2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane
CID 164856575
1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one
CID 164856201
N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 94561634
2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane
CID 166266733
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate
CID 58886809
1,4-dioxan-2-ylmethyl methyl carbonate
CID 21305997
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine?
The IUPAC name of (E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine (CID 164856476) is (E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine.
What is the SMILES notation for (E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine?
The canonical SMILES for (E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine is [H]/N=C(\C=C(/N)OCC1COCCO1)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of (E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine?
The InChIKey is ZQOWGPPOALOYRO-UTNPLVRFSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c17-16(18,19)10-25-12-3-1-11(2-4-12)14(20)7-15(21)24-9-13-8-22-5-6-23-13/h1-4,7,13,20H,5-6,8-10,21H2/b15-7+,20-14+.
What are the key properties of (E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine?
(E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine has a molecular weight of 360.33 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine is sourced from PubChem (CID 164856476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).