(NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine

C13H15F2NO2 — CID 143834759

IUPAC(NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine
SMILESC=CCC(C/C=N/O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO2/c1-2-3-11(6-7-16-17)18-9-10-4-5-12(14)13(15)8-10/h2,4-5,7-8,11,17H,1,3,6,9H2/b16-7+
InChIKeyMFTSLMLBFBIIEB-FRKPEAEDSA-N
MW255.26 g/mol
LogP3.28
Rot. Bonds7

About (NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine

(NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine (PubChem CID 143834759) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is (NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine
PubChem CID143834759
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name(NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine
SMILESC=CCC(C/C=N/O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO2/c1-2-3-11(6-7-16-17)18-9-10-4-5-12(14)13(15)8-10/h2,4-5,7-8,11,17H,1,3,6,9H2/b16-7+
InChIKeyMFTSLMLBFBIIEB-FRKPEAEDSA-N
XLogP3.28
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

5-(2-Fluorophenyl)-4,5-dihydroisoxazole
CID 129838346
Benzohydroximic acid, (E)-
CID 5875440
5-Phenylisoxazoline
CID 568817
(NZ)-N-[(4R,5S)-4-fluoro-5-phenyloxolan-2-ylidene]hydroxylamine
CID 122369708
(NZ)-N-[(4S,5S)-4-fluoro-5-phenyloxolan-2-ylidene]hydroxylamine
CID 122369709
5-(Fluoromethyl)-2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole
CID 138964378
(Z)-Benzohydroximic acid ethyl ester
CID 5381217
(3S)-1-oxido-3-phenylmethoxy-2,3,4,5-tetrahydropyridin-1-ium
CID 11333200
(E)-N-phenylmethoxypropan-1-imine
CID 11789542
5-(Phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
CID 69091741
n-butyraldehyde-O-benzyloxime
CID 129775686
Benzyl formhydroximate
CID 134694398

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine (CID 143834759) is (NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine is C=CCC(C/C=N/O)OCc1ccc(F)c(F)c1.
What is the InChIKey of (NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine?
The InChIKey is MFTSLMLBFBIIEB-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-2-3-11(6-7-16-17)18-9-10-4-5-12(14)13(15)8-10/h2,4-5,7-8,11,17H,1,3,6,9H2/b16-7+.
What are the key properties of (NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine?
(NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine has a molecular weight of 255.26 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine is sourced from PubChem (CID 143834759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).