(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine

C17H13F6NO2 — CID 5466307

IUPAC(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F6NO2/c1-10(24-25)12-2-4-15(5-3-12)26-9-11-6-13(16(18,19)20)8-14(7-11)17(21,22)23/h2-8,25H,9H2,1H3/b24-10+
InChIKeyWNXDHQOVUHWKNN-YSURURNPSA-N
MW377.28 g/mol
LogP5.50
Rot. Bonds4

About (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine

(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine (PubChem CID 5466307) has the molecular formula C17H13F6NO2 and a molecular weight of 377.28 g/mol. Its IUPAC name is (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine
PubChem CID5466307
Molecular FormulaC17H13F6NO2
Molecular Weight377.28 g/mol
Exact Mass377.09
IUPAC Name(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F6NO2/c1-10(24-25)12-2-4-15(5-3-12)26-9-11-6-13(16(18,19)20)8-14(7-11)17(21,22)23/h2-8,25H,9H2,1H3/b24-10+
InChIKeyWNXDHQOVUHWKNN-YSURURNPSA-N
XLogP5.50
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine (CID 5466307) is (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine is C/C(=N\O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine?
The InChIKey is WNXDHQOVUHWKNN-YSURURNPSA-N. The full InChI is InChI=1S/C17H13F6NO2/c1-10(24-25)12-2-4-15(5-3-12)26-9-11-6-13(16(18,19)20)8-14(7-11)17(21,22)23/h2-8,25H,9H2,1H3/b24-10+.
What are the key properties of (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine has a molecular weight of 377.28 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 5466307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).