1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol

C11H15FN2O5 — CID 103867519

IUPAC1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CNc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O5/c1-18-6-7(15)5-13-9-4-11(19-2)10(14(16)17)3-8(9)12/h3-4,7,13,15H,5-6H2,1-2H3
InChIKeyFFDCKHLJIFOHQQ-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.16
Rot. Bonds7

About 1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol

1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol (PubChem CID 103867519) has the molecular formula C11H15FN2O5 and a molecular weight of 274.25 g/mol. Its IUPAC name is 1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
PubChem CID103867519
Molecular FormulaC11H15FN2O5
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CNc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O5/c1-18-6-7(15)5-13-9-4-11(19-2)10(14(16)17)3-8(9)12/h3-4,7,13,15H,5-6H2,1-2H3
InChIKeyFFDCKHLJIFOHQQ-UHFFFAOYSA-N
XLogP1.16
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
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-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-methoxypropan-2-ol
CID 63600107
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
1-(4-fluoro-2-methoxyanilino)-3-methoxypropan-2-ol
CID 63929657
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)-N-methylacetamide
CID 104925827

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol?
The IUPAC name of 1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol (CID 103867519) is 1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol.
What is the SMILES notation for 1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol?
The canonical SMILES for 1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol is COCC(O)CNc1cc(OC)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol?
The InChIKey is FFDCKHLJIFOHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O5/c1-18-6-7(15)5-13-9-4-11(19-2)10(14(16)17)3-8(9)12/h3-4,7,13,15H,5-6H2,1-2H3.
What are the key properties of 1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol?
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol has a molecular weight of 274.25 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol is sourced from PubChem (CID 103867519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).