(NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine

C19H14F3N3O2 — CID 139236213

IUPAC(NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(Oc2ccc(/C=N/O)cc2)nn1
InChIInChI=1S/C19H14F3N3O2/c1-12-9-17(14-3-2-4-15(10-14)19(20,21)22)18(25-24-12)27-16-7-5-13(6-8-16)11-23-26/h2-11,26H,1H3/b23-11+
InChIKeyBTCSYIKNSNODNY-FOKLQQMPSA-N
MW373.33 g/mol
LogP5.07
Rot. Bonds4

About (NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine

(NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine (PubChem CID 139236213) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is (NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine
PubChem CID139236213
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name(NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(Oc2ccc(/C=N/O)cc2)nn1
InChIInChI=1S/C19H14F3N3O2/c1-12-9-17(14-3-2-4-15(10-14)19(20,21)22)18(25-24-12)27-16-7-5-13(6-8-16)11-23-26/h2-11,26H,1H3/b23-11+
InChIKeyBTCSYIKNSNODNY-FOKLQQMPSA-N
XLogP5.07
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 55.07
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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Related Compounds

3-Phenoxy-6-phenylpyridazine-4-carbonitrile
CID 6404526
3,4-Bis(4-methoxyphenyl)-6-(2,3,5,6-tetrafluorophenoxy)pyridazine
CID 10115219
3,4-Bis(4-methoxyphenyl)-6(2,3,4,5,6-pentafluorophenoxy)pyridazine
CID 10140295
3,4-Bis(4-methoxyphenyl)-6-(3,4-difluorophenoxy)pyridazine
CID 10159092
3,4-Bis(4-methoxyphenyl)-6-(phenoxy)pyridazine
CID 10178057
3,4-Bis(4-methoxyphenyl)-6-(2,6-difluorophenoxy)pyridazine
CID 10223878
3,4-Bis(4-methoxyphenyl)-6-(2,3-difluorophenoxy)pyridazine
CID 10273629
3,4-Bis(4-methoxyphenyl)-6-(4-methoxyphenoxy)pyridazine
CID 10295270
3,4-Bis(4-methoxyphenyl)-6-(2,5-difluorophenoxy)pyridazine
CID 10295622
3-(4-Methylphenoxy)-6-phenylpyridazine-4-carbonitrile
CID 6404530
3,4-Bis(4-methoxyphenyl)-6-(2,4-difluorophenoxy)pyridazine
CID 18759997
3,4-Bis(4-methoxyphenyl)-6-(3,5-difluorophenoxy)pyridazine
CID 18759999

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine (CID 139236213) is (NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine is Cc1cc(-c2cccc(C(F)(F)F)c2)c(Oc2ccc(/C=N/O)cc2)nn1.
What is the InChIKey of (NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine?
The InChIKey is BTCSYIKNSNODNY-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-12-9-17(14-3-2-4-15(10-14)19(20,21)22)18(25-24-12)27-16-7-5-13(6-8-16)11-23-26/h2-11,26H,1H3/b23-11+.
What are the key properties of (NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine?
(NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine has a molecular weight of 373.33 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine is sourced from PubChem (CID 139236213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).