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

C11H15FN2O3 — CID 113497687

IUPAC1-(5-fluoro-2-nitroanilino)pentan-3-ol
SMILESCCC(O)CCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3/c1-2-9(15)5-6-13-10-7-8(12)3-4-11(10)14(16)17/h3-4,7,9,13,15H,2,5-6H2,1H3
InChIKeyCLNRXWQWQFEYDK-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.31
Rot. Bonds6

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

1-(5-fluoro-2-nitroanilino)pentan-3-ol (PubChem CID 113497687) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is 1-(5-fluoro-2-nitroanilino)pentan-3-ol.

Molecular Properties

Compound Name1-(5-fluoro-2-nitroanilino)pentan-3-ol
PubChem CID113497687
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name1-(5-fluoro-2-nitroanilino)pentan-3-ol
SMILESCCC(O)CCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3/c1-2-9(15)5-6-13-10-7-8(12)3-4-11(10)14(16)17/h3-4,7,9,13,15H,2,5-6H2,1H3
InChIKeyCLNRXWQWQFEYDK-UHFFFAOYSA-N
XLogP2.31
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.31
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 1-(5-fluoro-2-nitroanilino)pentan-3-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

5-fluoro-2-nitro-N-propylaniline
CID 50987928
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
CID 107302325
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
CID 62376068
2-(5-fluoro-2-nitroanilino)ethylurea
CID 83114042
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-nitroanilino)pentan-3-ol?
The IUPAC name of 1-(5-fluoro-2-nitroanilino)pentan-3-ol (CID 113497687) is 1-(5-fluoro-2-nitroanilino)pentan-3-ol.
What is the SMILES notation for 1-(5-fluoro-2-nitroanilino)pentan-3-ol?
The canonical SMILES for 1-(5-fluoro-2-nitroanilino)pentan-3-ol is CCC(O)CCNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-fluoro-2-nitroanilino)pentan-3-ol?
The InChIKey is CLNRXWQWQFEYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-2-9(15)5-6-13-10-7-8(12)3-4-11(10)14(16)17/h3-4,7,9,13,15H,2,5-6H2,1H3.
What are the key properties of 1-(5-fluoro-2-nitroanilino)pentan-3-ol?
1-(5-fluoro-2-nitroanilino)pentan-3-ol has a molecular weight of 242.25 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-nitroanilino)pentan-3-ol is sourced from PubChem (CID 113497687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).