(NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine

C18H12BrF3N2O3 — CID 88867635

IUPAC(NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine
SMILESO/N=C/c1ccc(Br)cc1OCc1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H12BrF3N2O3/c19-13-7-6-12(9-23-25)15(8-13)26-10-14-16(18(20,21)22)17(27-24-14)11-4-2-1-3-5-11/h1-9,25H,10H2/b23-9+
InChIKeyJNGAOLGPXDSLDC-NUGSKGIGSA-N
MW441.20 g/mol
LogP5.51
Rot. Bonds5

About (NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine

(NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine (PubChem CID 88867635) has the molecular formula C18H12BrF3N2O3 and a molecular weight of 441.20 g/mol. Its IUPAC name is (NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine
PubChem CID88867635
Molecular FormulaC18H12BrF3N2O3
Molecular Weight441.20 g/mol
Exact Mass440.00
IUPAC Name(NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine
SMILESO/N=C/c1ccc(Br)cc1OCc1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H12BrF3N2O3/c19-13-7-6-12(9-23-25)15(8-13)26-10-14-16(18(20,21)22)17(27-24-14)11-4-2-1-3-5-11/h1-9,25H,10H2/b23-9+
InChIKeyJNGAOLGPXDSLDC-NUGSKGIGSA-N
XLogP5.51
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.20
LogP ≤ 55.51
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-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine (CID 88867635) is (NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine is O/N=C/c1ccc(Br)cc1OCc1noc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of (NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine?
The InChIKey is JNGAOLGPXDSLDC-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H12BrF3N2O3/c19-13-7-6-12(9-23-25)15(8-13)26-10-14-16(18(20,21)22)17(27-24-14)11-4-2-1-3-5-11/h1-9,25H,10H2/b23-9+.
What are the key properties of (NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine?
(NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine has a molecular weight of 441.20 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-bromo-2-[[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 88867635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).