(NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine

C9H8F3NO2 — CID 10376114

IUPAC(NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine
SMILESCOc1ccc(/C(=N\O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2/c1-15-7-4-2-6(3-5-7)8(13-14)9(10,11)12/h2-5,14H,1H3/b13-8+
InChIKeyGTIRHANHGLHLIQ-MDWZMJQESA-N
MW219.16 g/mol
LogP2.44
Rot. Bonds2

About (NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine

(NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine (PubChem CID 10376114) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is (NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine
PubChem CID10376114
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name(NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine
SMILESCOc1ccc(/C(=N\O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2/c1-15-7-4-2-6(3-5-7)8(13-14)9(10,11)12/h2-5,14H,1H3/b13-8+
InChIKeyGTIRHANHGLHLIQ-MDWZMJQESA-N
XLogP2.44
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.44
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

4-Methoxybenzaldehyde Oxime
CID 5371961
2-Methoxybenzaldehyde oxime
CID 6861468
2-(4-Hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)acetonitrile
CID 346838
Ethanone, 1-(3,4-dimethoxyphenyl)-, oxime, (Z)-
CID 5709027
4-Ethoxybenzaldehyde oxime
CID 6904186
p-Anisaldehyde, oxime, (Z)-
CID 5371924
Phosphonic acid, (4,5-dihydro-3-(4-methoxyphenyl)-5-isoxazolyl)-
CID 3079438
1-(Difluoromethyl)-4-methoxybenzene
CID 640454
N-[1-(4-methoxyphenyl)ethylidene]hydroxylamine
CID 5397262
alpha,alpha-Difluoro-p-methylanisole
CID 74104
3-Methoxy-benzaldehyde oxime
CID 9601243
4-Methoxybenzaldoxime
CID 94712

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine (CID 10376114) is (NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine is COc1ccc(/C(=N\O)C(F)(F)F)cc1.
What is the InChIKey of (NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine?
The InChIKey is GTIRHANHGLHLIQ-MDWZMJQESA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-15-7-4-2-6(3-5-7)8(13-14)9(10,11)12/h2-5,14H,1H3/b13-8+.
What are the key properties of (NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine?
(NE)-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]hydroxylamine has a molecular weight of 219.16 g/mol, XLogP of 2.44, 2 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-methoxyphenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 10376114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).