3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide

C13H18FN3O3 — CID 114449280

IUPAC3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-9(2)8-16-13(18)5-6-15-11-4-3-10(14)7-12(11)17(19)20/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyVRIGYIIZCUKEMA-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.31
Rot. Bonds7

About 3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide

3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide (PubChem CID 114449280) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide
PubChem CID114449280
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-9(2)8-16-13(18)5-6-15-11-4-3-10(14)7-12(11)17(19)20/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyVRIGYIIZCUKEMA-UHFFFAOYSA-N
XLogP2.31
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
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'}

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Related Compounds

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55834135
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-(2-methylpropyl)propanamide
CID 103080082
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine
CID 115310095
4-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 81075417
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide (CID 114449280) is 3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCNc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide?
The InChIKey is VRIGYIIZCUKEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-9(2)8-16-13(18)5-6-15-11-4-3-10(14)7-12(11)17(19)20/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of 3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide?
3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide has a molecular weight of 283.30 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 114449280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).