3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide

C13H18FN3O3 — CID 81311088

IUPAC3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide
SMILESCC(C)(C)NCCC(=O)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-13(2,3)15-8-7-11(18)16-12-9(14)5-4-6-10(12)17(19)20/h4-6,15H,7-8H2,1-3H3,(H,16,18)
InChIKeyKPCAJEBZVDQXPJ-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.45
Rot. Bonds5

About 3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide

3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide (PubChem CID 81311088) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide
PubChem CID81311088
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide
SMILESCC(C)(C)NCCC(=O)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-13(2,3)15-8-7-11(18)16-12-9(14)5-4-6-10(12)17(19)20/h4-6,15H,7-8H2,1-3H3,(H,16,18)
InChIKeyKPCAJEBZVDQXPJ-UHFFFAOYSA-N
XLogP2.45
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.45
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-fluoro-6-nitrophenyl)-4-(methylamino)butanamide
CID 81310912
5-amino-N-(2-fluoro-6-nitrophenyl)pentanamide
CID 81310195
methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate
CID 170375217
N-(2-fluoro-6-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103029215
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
4-amino-N-(2-fluoro-6-nitrophenyl)-3-methylbutanamide
CID 81310551
2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid
CID 81309953
3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122061038
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575
2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol
CID 112740614
3-(tert-butylamino)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 115564477
3-amino-N-(2-fluoro-6-nitrophenyl)-2-methylpropanamide
CID 81309744

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide?
The IUPAC name of 3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide (CID 81311088) is 3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide.
What is the SMILES notation for 3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide?
The canonical SMILES for 3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide is CC(C)(C)NCCC(=O)Nc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide?
The InChIKey is KPCAJEBZVDQXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-13(2,3)15-8-7-11(18)16-12-9(14)5-4-6-10(12)17(19)20/h4-6,15H,7-8H2,1-3H3,(H,16,18).
What are the key properties of 3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide?
3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide has a molecular weight of 283.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide is sourced from PubChem (CID 81311088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).