2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol

C10H13FN2O4 — CID 133381446

IUPAC2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol
SMILESCOc1cc(F)c([N+](=O)[O-])c(N(C)CCO)c1
InChIInChI=1S/C10H13FN2O4/c1-12(3-4-14)9-6-7(17-2)5-8(11)10(9)13(15)16/h5-6,14H,3-4H2,1-2H3
InChIKeyDKVLDDKPUAXPFK-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.17
Rot. Bonds5

About 2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol

2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol (PubChem CID 133381446) has the molecular formula C10H13FN2O4 and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol
PubChem CID133381446
Molecular FormulaC10H13FN2O4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol
SMILESCOc1cc(F)c([N+](=O)[O-])c(N(C)CCO)c1
InChIInChI=1S/C10H13FN2O4/c1-12(3-4-14)9-6-7(17-2)5-8(11)10(9)13(15)16/h5-6,14H,3-4H2,1-2H3
InChIKeyDKVLDDKPUAXPFK-UHFFFAOYSA-N
XLogP1.17
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline
CID 133439115
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 133425148
5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
CID 107201821
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
CID 3716085
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399183
(3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane
CID 90828965
(3-fluoro-5-methoxy-4-nitrophenyl)methanol
CID 67256643
5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol
CID 107203458
1-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene
CID 160773806

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol?
The IUPAC name of 2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol (CID 133381446) is 2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol.
What is the SMILES notation for 2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol?
The canonical SMILES for 2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol is COc1cc(F)c([N+](=O)[O-])c(N(C)CCO)c1.
What is the InChIKey of 2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol?
The InChIKey is DKVLDDKPUAXPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4/c1-12(3-4-14)9-6-7(17-2)5-8(11)10(9)13(15)16/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol?
2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol has a molecular weight of 244.22 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol is sourced from PubChem (CID 133381446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).