(NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine

C15H20F3NO2 — CID 71668410

IUPAC(NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine
SMILESCOc1c(C(C)C)cc(/C(=N\O)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C15H20F3NO2/c1-8(2)11-6-10(14(19-20)15(16,17)18)7-12(9(3)4)13(11)21-5/h6-9,20H,1-5H3/b19-14+
InChIKeyKVUYFMNZLGEMCF-XMHGGMMESA-N
MW303.32 g/mol
LogP4.68
Rot. Bonds4

About (NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine

(NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine (PubChem CID 71668410) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is (NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine
PubChem CID71668410
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine
SMILESCOc1c(C(C)C)cc(/C(=N\O)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C15H20F3NO2/c1-8(2)11-6-10(14(19-20)15(16,17)18)7-12(9(3)4)13(11)21-5/h6-9,20H,1-5H3/b19-14+
InChIKeyKVUYFMNZLGEMCF-XMHGGMMESA-N
XLogP4.68
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[1-(4-methoxyphenyl)ethylidene]hydroxylamine
CID 5397262
1-(4-Methoxyphenyl)ethanone oxime
CID 5355943
(1E)-1,2-bis(4-methoxyphenyl)ethanone oxime
CID 5402606
[2-(4-Methoxyphenyl)cyclopropyl](phenyl)methanone oxime
CID 9635996
(4-Methoxyphenyl)ethanone oxime
CID 96007
4-Methoxybenzophenone oxime
CID 6108781
n-Hydroxy-1,1-bis(4-methoxyphenyl)methanimine
CID 289718
1-(2-Methoxyphenyl)ethan-1-one oxime
CID 9601268
3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2881249
2-Methoxyacetophenone, oxime
CID 5824625
e-4-Methoxy-benzophenonoxim
CID 5491799
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-(4-methoxyphenyl)phenol
CID 136961606

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine (CID 71668410) is (NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine is COc1c(C(C)C)cc(/C(=N\O)C(F)(F)F)cc1C(C)C.
What is the InChIKey of (NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine?
The InChIKey is KVUYFMNZLGEMCF-XMHGGMMESA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-8(2)11-6-10(14(19-20)15(16,17)18)7-12(9(3)4)13(11)21-5/h6-9,20H,1-5H3/b19-14+.
What are the key properties of (NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine?
(NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine has a molecular weight of 303.32 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 71668410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).