(NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine

C18H13F3N2O3 — CID 11792971

IUPAC(NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine
SMILESO/N=C/c1ccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)14-5-3-13(4-6-14)17-23-15(11-26-17)10-25-16-7-1-12(2-8-16)9-22-24/h1-9,11,24H,10H2/b22-9+
InChIKeyJHSRFTBCGKGRBH-LSFURLLWSA-N
MW362.31 g/mol
LogP4.75
Rot. Bonds5

About (NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine

(NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine (PubChem CID 11792971) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is (NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine
PubChem CID11792971
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name(NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine
SMILESO/N=C/c1ccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)14-5-3-13(4-6-14)17-23-15(11-26-17)10-25-16-7-1-12(2-8-16)9-22-24/h1-9,11,24H,10H2/b22-9+
InChIKeyJHSRFTBCGKGRBH-LSFURLLWSA-N
XLogP4.75
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine (CID 11792971) is (NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine is O/N=C/c1ccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of (NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine?
The InChIKey is JHSRFTBCGKGRBH-LSFURLLWSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c19-18(20,21)14-5-3-13(4-6-14)17-23-15(11-26-17)10-25-16-7-1-12(2-8-16)9-22-24/h1-9,11,24H,10H2/b22-9+.
What are the key properties of (NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine?
(NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine has a molecular weight of 362.31 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 11792971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).