2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol

C13H13FN2O5 — CID 71982332

IUPAC2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCC(O)c2ccco2)c1
InChIInChI=1S/C13H13FN2O5/c1-20-8-5-9(14)13(16(18)19)10(6-8)15-7-11(17)12-3-2-4-21-12/h2-6,11,15,17H,7H2,1H3
InChIKeyNDYUVZJGPNBYJE-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.48
Rot. Bonds6

About 2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol

2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol (PubChem CID 71982332) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol.

Molecular Properties

Compound Name2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol
PubChem CID71982332
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCC(O)c2ccco2)c1
InChIInChI=1S/C13H13FN2O5/c1-20-8-5-9(14)13(16(18)19)10(6-8)15-7-11(17)12-3-2-4-21-12/h2-6,11,15,17H,7H2,1H3
InChIKeyNDYUVZJGPNBYJE-UHFFFAOYSA-N
XLogP2.48
TPSA97.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.48
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-(2,6-dichlorophenyl)-2-(3-fluoro-5-methoxy-2-nitroanilino)ethanol
CID 133340770
3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline
CID 133341378
2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
CID 133340541
[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399183
1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 133425148
2-(4-chloro-2,5-dimethoxyanilino)-1-(furan-2-yl)ethanol
CID 60898821
2-(5-chloro-2,4-dimethoxyanilino)-1-(furan-2-yl)ethanol
CID 60897326
3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline
CID 133341410
2-(3,4-difluorophenoxy)-N-[2-(furan-2-yl)-2-hydroxyethyl]propanamide
CID 110908743
4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
CID 133341137
2-(2-ethylanilino)-1-(furan-2-yl)ethanol
CID 55025106
3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 115507748

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol?
The IUPAC name of 2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol (CID 71982332) is 2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol.
What is the SMILES notation for 2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol?
The canonical SMILES for 2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol is COc1cc(F)c([N+](=O)[O-])c(NCC(O)c2ccco2)c1.
What is the InChIKey of 2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol?
The InChIKey is NDYUVZJGPNBYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c1-20-8-5-9(14)13(16(18)19)10(6-8)15-7-11(17)12-3-2-4-21-12/h2-6,11,15,17H,7H2,1H3.
What are the key properties of 2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol?
2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol has a molecular weight of 296.25 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol is sourced from PubChem (CID 71982332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).