(NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine

C18H17F3N2O3 — CID 135545163

IUPAC(NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine
SMILESCCO/N=C(C(/C)=N/O)\c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3N2O3/c1-3-25-23-17(12(2)22-24)13-7-9-15(10-8-13)26-16-6-4-5-14(11-16)18(19,20)21/h4-11,24H,3H2,1-2H3/b22-12+,23-17-
InChIKeyCAXNFXYWNNBNKD-PNBUYQOVSA-N
MW366.34 g/mol
LogP5.09
Rot. Bonds6

About (NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine

(NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine (PubChem CID 135545163) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is (NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine
PubChem CID135545163
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name(NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine
SMILESCCO/N=C(C(/C)=N/O)\c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3N2O3/c1-3-25-23-17(12(2)22-24)13-7-9-15(10-8-13)26-16-6-4-5-14(11-16)18(19,20)21/h4-11,24H,3H2,1-2H3/b22-12+,23-17-
InChIKeyCAXNFXYWNNBNKD-PNBUYQOVSA-N
XLogP5.09
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine (CID 135545163) is (NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine is CCO/N=C(C(/C)=N/O)\c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine?
The InChIKey is CAXNFXYWNNBNKD-PNBUYQOVSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-3-25-23-17(12(2)22-24)13-7-9-15(10-8-13)26-16-6-4-5-14(11-16)18(19,20)21/h4-11,24H,3H2,1-2H3/b22-12+,23-17-.
What are the key properties of (NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine?
(NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine has a molecular weight of 366.34 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 135545163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).