N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine

C11H12F3NO4 — CID 71424939

IUPACN-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine
SMILESCOc1cc(C(=NO)C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C11H12F3NO4/c1-17-7-4-6(10(15-16)11(12,13)14)5-8(18-2)9(7)19-3/h4-5,16H,1-3H3
InChIKeyHDYJUCVTWGGBPS-UHFFFAOYSA-N
MW279.21 g/mol
LogP2.45
Rot. Bonds4

About N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine

N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine (PubChem CID 71424939) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine
PubChem CID71424939
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC NameN-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine
SMILESCOc1cc(C(=NO)C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C11H12F3NO4/c1-17-7-4-6(10(15-16)11(12,13)14)5-8(18-2)9(7)19-3/h4-5,16H,1-3H3
InChIKeyHDYJUCVTWGGBPS-UHFFFAOYSA-N
XLogP2.45
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 52.45
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

2-hydroxyimino-2-(3,4,5-trimethoxyphenyl)acetaldehyde
CID 87552843
(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66512237
1,2,3-trimethoxy-5-[(E)-3,3,3-trifluoro-1-phenylprop-1-enyl]benzene
CID 132533219
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
CID 117353223
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
N'-hydroxy-3-methoxy-4-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 24695782
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
(2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone
CID 172943589
N-(3-amino-2,2-difluoropropyl)-3,4,5-trimethoxybenzamide
CID 114383408
2-(trifluoromethyl)-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
CID 7066795
N-[[4-(4-methoxyphenyl)-1,3-selenazol-2-yl]-(3,4,5-trimethoxyphenyl)methylidene]hydroxylamine
CID 141357402

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine?
The IUPAC name of N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine (CID 71424939) is N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine?
The canonical SMILES for N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine is COc1cc(C(=NO)C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine?
The InChIKey is HDYJUCVTWGGBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-17-7-4-6(10(15-16)11(12,13)14)5-8(18-2)9(7)19-3/h4-5,16H,1-3H3.
What are the key properties of N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine?
N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine has a molecular weight of 279.21 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 71424939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).