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

C17H24F3NO2 — CID 71668420

IUPAC(NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine
SMILESCOc1c(C(C)C)cc(CC/C(=N\O)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C17H24F3NO2/c1-10(2)13-8-12(6-7-15(21-22)17(18,19)20)9-14(11(3)4)16(13)23-5/h8-11,22H,6-7H2,1-5H3/b21-15+
InChIKeyMZTMDQAKGKJSSL-RCCKNPSSSA-N
MW331.38 g/mol
LogP5.27
Rot. Bonds6

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

(NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine (PubChem CID 71668420) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine
PubChem CID71668420
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name(NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine
SMILESCOc1c(C(C)C)cc(CC/C(=N\O)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C17H24F3NO2/c1-10(2)13-8-12(6-7-15(21-22)17(18,19)20)9-14(11(3)4)16(13)23-5/h8-11,22H,6-7H2,1-5H3/b21-15+
InChIKeyMZTMDQAKGKJSSL-RCCKNPSSSA-N
XLogP5.27
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.38
LogP ≤ 55.27
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-[4-(4-methoxyphenyl)butan-2-ylidene]hydroxylamine
CID 11229314
(1E)-1,2-bis(4-methoxyphenyl)ethanone oxime
CID 5402606
[2-(4-Methoxyphenyl)cyclopropyl](phenyl)methanone oxime
CID 9635996
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
4-(4-Methoxyphenyl)-2-butanone oxime
CID 57363374
4-(3-fluoro-4-methoxyphenyl)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
CID 136961607
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-(4-methoxy-3-methylphenyl)phenol
CID 136961611
2-[(E)-N-hydroxy-C-pentadecylcarbonimidoyl]-4-(4-methoxyphenyl)phenol
CID 145979233
2-[(E)-C-heptyl-N-hydroxycarbonimidoyl]-4-(4-methoxyphenyl)phenol
CID 145980839
2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]-4-(4-methoxyphenyl)phenol
CID 145982453

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine (CID 71668420) is (NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine is COc1c(C(C)C)cc(CC/C(=N\O)C(F)(F)F)cc1C(C)C.
What is the InChIKey of (NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine?
The InChIKey is MZTMDQAKGKJSSL-RCCKNPSSSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-10(2)13-8-12(6-7-15(21-22)17(18,19)20)9-14(11(3)4)16(13)23-5/h8-11,22H,6-7H2,1-5H3/b21-15+.
What are the key properties of (NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine?
(NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine has a molecular weight of 331.38 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 71668420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).