[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol

C12H15FN2O5 — CID 133399183

IUPAC[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCC2(CO)COC2)c1
InChIInChI=1S/C12H15FN2O5/c1-19-8-2-9(13)11(15(17)18)10(3-8)14-4-12(5-16)6-20-7-12/h2-3,14,16H,4-7H2,1H3
InChIKeyGWYRYPMPXVEEGZ-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.16
Rot. Bonds6

About [3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol

[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol (PubChem CID 133399183) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is [3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
PubChem CID133399183
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCC2(CO)COC2)c1
InChIInChI=1S/C12H15FN2O5/c1-19-8-2-9(13)11(15(17)18)10(3-8)14-4-12(5-16)6-20-7-12/h2-3,14,16H,4-7H2,1H3
InChIKeyGWYRYPMPXVEEGZ-UHFFFAOYSA-N
XLogP1.16
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 133425148
2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
CID 133340541
3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline
CID 133341378
2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol
CID 71982332
1-(2,6-dichlorophenyl)-2-(3-fluoro-5-methoxy-2-nitroanilino)ethanol
CID 133340770
[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115360765
1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one
CID 133345460
4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
CID 133341137
[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399165
[3-[(2-methoxy-4,5-dimethylanilino)methyl]oxetan-3-yl]methanol
CID 115248783
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol
CID 133381446

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol (CID 133399183) is [3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol is COc1cc(F)c([N+](=O)[O-])c(NCC2(CO)COC2)c1.
What is the InChIKey of [3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol?
The InChIKey is GWYRYPMPXVEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-19-8-2-9(13)11(15(17)18)10(3-8)14-4-12(5-16)6-20-7-12/h2-3,14,16H,4-7H2,1H3.
What are the key properties of [3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol?
[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol has a molecular weight of 286.26 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 133399183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).