(NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine

C12H15FN4O2 — CID 59154930

IUPAC(NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine
SMILESCO[C@H](c1ccc(/C(C)=N/O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H15FN4O2/c1-8(16-18)9-3-5-10(6-4-9)12(19-2)11(7-13)15-17-14/h3-6,11-12,18H,7H2,1-2H3/b16-8+/t11-,12-/m1/s1
InChIKeyKYKYEDNNXWCAKE-VIWCAORXSA-N
MW266.28 g/mol
LogP3.22
Rot. Bonds6

About (NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine

(NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine (PubChem CID 59154930) has the molecular formula C12H15FN4O2 and a molecular weight of 266.28 g/mol. Its IUPAC name is (NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine
PubChem CID59154930
Molecular FormulaC12H15FN4O2
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Name(NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine
SMILESCO[C@H](c1ccc(/C(C)=N/O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H15FN4O2/c1-8(16-18)9-3-5-10(6-4-9)12(19-2)11(7-13)15-17-14/h3-6,11-12,18H,7H2,1-2H3/b16-8+/t11-,12-/m1/s1
InChIKeyKYKYEDNNXWCAKE-VIWCAORXSA-N
XLogP3.22
TPSA90.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol
CID 59154809
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene
CID 59154888
[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanol
CID 59154891
(E)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-N-methoxyethanimine
CID 59154892
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]oxane
CID 59154914
[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzene
CID 59154921
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene
CID 59154958
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3,6-dihydro-2H-pyran
CID 59154978
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene
CID 59154994
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide
CID 59155010
[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine
CID 59155017
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine
CID 59155101

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine (CID 59154930) is (NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine is CO[C@H](c1ccc(/C(C)=N/O)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of (NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine?
The InChIKey is KYKYEDNNXWCAKE-VIWCAORXSA-N. The full InChI is InChI=1S/C12H15FN4O2/c1-8(16-18)9-3-5-10(6-4-9)12(19-2)11(7-13)15-17-14/h3-6,11-12,18H,7H2,1-2H3/b16-8+/t11-,12-/m1/s1.
What are the key properties of (NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine has a molecular weight of 266.28 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 59154930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).