4-fluoro-2-nitro-N-pentan-3-ylaniline

C11H15FN2O2 — CID 43218109

IUPAC4-fluoro-2-nitro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O2/c1-3-9(4-2)13-10-6-5-8(12)7-11(10)14(15)16/h5-7,9,13H,3-4H2,1-2H3
InChIKeyFXTWTUDFQILAIJ-UHFFFAOYSA-N
MW226.25 g/mol
LogP3.33
Rot. Bonds5

About 4-fluoro-2-nitro-N-pentan-3-ylaniline

4-fluoro-2-nitro-N-pentan-3-ylaniline (PubChem CID 43218109) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-pentan-3-ylaniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-pentan-3-ylaniline
PubChem CID43218109
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name4-fluoro-2-nitro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O2/c1-3-9(4-2)13-10-6-5-8(12)7-11(10)14(15)16/h5-7,9,13H,3-4H2,1-2H3
InChIKeyFXTWTUDFQILAIJ-UHFFFAOYSA-N
XLogP3.33
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
4-[1-(4-fluoro-2-nitroanilino)propyl]phenol
CID 43685294
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 115594916
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline
CID 133355616
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234
3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 113415980
2-(4-fluoro-2-nitrophenyl)-1,1-dimethylhydrazine
CID 114449270

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-pentan-3-ylaniline?
The IUPAC name of 4-fluoro-2-nitro-N-pentan-3-ylaniline (CID 43218109) is 4-fluoro-2-nitro-N-pentan-3-ylaniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-pentan-3-ylaniline?
The canonical SMILES for 4-fluoro-2-nitro-N-pentan-3-ylaniline is CCC(CC)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-nitro-N-pentan-3-ylaniline?
The InChIKey is FXTWTUDFQILAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2/c1-3-9(4-2)13-10-6-5-8(12)7-11(10)14(15)16/h5-7,9,13H,3-4H2,1-2H3.
What are the key properties of 4-fluoro-2-nitro-N-pentan-3-ylaniline?
4-fluoro-2-nitro-N-pentan-3-ylaniline has a molecular weight of 226.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-pentan-3-ylaniline is sourced from PubChem (CID 43218109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).