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

C12H9F3N2O2 — CID 172935187

IUPAC(NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c1-7(16-18)10-9(12(13,14)15)11(19-17-10)8-5-3-2-4-6-8/h2-6,18H,1H3/b16-7+
InChIKeyPIRNVIWGNHKHSV-FRKPEAEDSA-N
MW270.21 g/mol
LogP3.56
Rot. Bonds2

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

(NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine (PubChem CID 172935187) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is (NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine
PubChem CID172935187
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name(NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c1-7(16-18)10-9(12(13,14)15)11(19-17-10)8-5-3-2-4-6-8/h2-6,18H,1H3/b16-7+
InChIKeyPIRNVIWGNHKHSV-FRKPEAEDSA-N
XLogP3.56
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine (CID 172935187) is (NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine is C/C(=N\O)c1noc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of (NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine?
The InChIKey is PIRNVIWGNHKHSV-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-7(16-18)10-9(12(13,14)15)11(19-17-10)8-5-3-2-4-6-8/h2-6,18H,1H3/b16-7+.
What are the key properties of (NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine has a molecular weight of 270.21 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 172935187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).