3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol

C13H19FN2O3 — CID 107302325

IUPAC3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
SMILESCCC(CC)C(O)CNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O3/c1-3-9(4-2)13(17)8-15-11-7-10(14)5-6-12(11)16(18)19/h5-7,9,13,15,17H,3-4,8H2,1-2H3
InChIKeyPXWBDEXAVHIGIV-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.94
Rot. Bonds7

About 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol

3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol (PubChem CID 107302325) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol.

Molecular Properties

Compound Name3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
PubChem CID107302325
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
SMILESCCC(CC)C(O)CNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O3/c1-3-9(4-2)13(17)8-15-11-7-10(14)5-6-12(11)16(18)19/h5-7,9,13,15,17H,3-4,8H2,1-2H3
InChIKeyPXWBDEXAVHIGIV-UHFFFAOYSA-N
XLogP2.94
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733
3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
CID 103720934
5-fluoro-2-nitro-N-propylaniline
CID 50987928
2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile
CID 113243820
1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
CID 133388869
N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
CID 62376068
1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol
CID 106284232
5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline
CID 114174355
3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 113484866
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol?
The IUPAC name of 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol (CID 107302325) is 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol.
What is the SMILES notation for 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol?
The canonical SMILES for 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol is CCC(CC)C(O)CNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol?
The InChIKey is PXWBDEXAVHIGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-3-9(4-2)13(17)8-15-11-7-10(14)5-6-12(11)16(18)19/h5-7,9,13,15,17H,3-4,8H2,1-2H3.
What are the key properties of 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol?
3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol has a molecular weight of 270.30 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol is sourced from PubChem (CID 107302325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).