(NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine

C12H8F3N3O — CID 136759487

IUPAC(NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESO/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)9-3-1-2-8(6-9)11(18-19)10-4-5-16-7-17-10/h1-7,19H/b18-11+
InChIKeyKGPFDWDPZVDTJQ-WOJGMQOQSA-N
MW267.21 g/mol
LogP2.72
Rot. Bonds2

About (NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine

(NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine (PubChem CID 136759487) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is (NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
PubChem CID136759487
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name(NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESO/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)9-3-1-2-8(6-9)11(18-19)10-4-5-16-7-17-10/h1-7,19H/b18-11+
InChIKeyKGPFDWDPZVDTJQ-WOJGMQOQSA-N
XLogP2.72
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.72
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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Related Compounds

(NE)-N-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 136759484
6-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid
CID 10762387
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
(2E)-2-hydroxyimino-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 87919626
5-[(E)-[pyridin-2-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 18675838
N-[(3-chlorophenyl)-pyridin-2-ylmethylidene]hydroxylamine
CID 142699149
2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone
CID 137238629
5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 23276767
(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 80525441
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
N-(pyrimidin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 62747287

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine (CID 136759487) is (NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine is O/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1.
What is the InChIKey of (NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The InChIKey is KGPFDWDPZVDTJQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C12H8F3N3O/c13-12(14,15)9-3-1-2-8(6-9)11(18-19)10-4-5-16-7-17-10/h1-7,19H/b18-11+.
What are the key properties of (NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
(NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine has a molecular weight of 267.21 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 136759487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).