4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol

C11H15FN2O4 — CID 113343383

IUPAC4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O4/c1-18-7-9(15)4-5-13-11-3-2-8(14(16)17)6-10(11)12/h2-3,6,9,13,15H,4-5,7H2,1H3
InChIKeyOQWVWFUQCVWNCW-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.54
Rot. Bonds7

About 4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol

4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol (PubChem CID 113343383) has the molecular formula C11H15FN2O4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
PubChem CID113343383
Molecular FormulaC11H15FN2O4
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O4/c1-18-7-9(15)4-5-13-11-3-2-8(14(16)17)6-10(11)12/h2-3,6,9,13,15H,4-5,7H2,1H3
InChIKeyOQWVWFUQCVWNCW-UHFFFAOYSA-N
XLogP1.54
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
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

1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol
CID 106248139
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
CID 106242556
N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
CID 113368856
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
CID 106248625
2-[3-(2-fluoro-4-nitroanilino)propoxy]ethanol
CID 113362585
3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid
CID 106108612
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
2-fluoro-N-(2-methoxy-1-phenylethyl)-4-nitroaniline
CID 103703534
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol?
The IUPAC name of 4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol (CID 113343383) is 4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol.
What is the SMILES notation for 4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol?
The canonical SMILES for 4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol is COCC(O)CCNc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol?
The InChIKey is OQWVWFUQCVWNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4/c1-18-7-9(15)4-5-13-11-3-2-8(14(16)17)6-10(11)12/h2-3,6,9,13,15H,4-5,7H2,1H3.
What are the key properties of 4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol?
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol has a molecular weight of 258.25 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol is sourced from PubChem (CID 113343383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).