N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide

C14H18FN3O4 — CID 33172062

IUPACN-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18FN3O4/c1-14(2,3)13(20)16-7-6-12(19)17-9-4-5-10(15)11(8-9)18(21)22/h4-5,8H,6-7H2,1-3H3,(H,16,20)(H,17,19)
InChIKeyGJZRTWHRJWNXSX-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.22
Rot. Bonds5

About N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide

N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide (PubChem CID 33172062) has the molecular formula C14H18FN3O4 and a molecular weight of 311.31 g/mol. Its IUPAC name is N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide
PubChem CID33172062
Molecular FormulaC14H18FN3O4
Molecular Weight311.31 g/mol
Exact Mass311.13
IUPAC NameN-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18FN3O4/c1-14(2,3)13(20)16-7-6-12(19)17-9-4-5-10(15)11(8-9)18(21)22/h4-5,8H,6-7H2,1-3H3,(H,16,20)(H,17,19)
InChIKeyGJZRTWHRJWNXSX-UHFFFAOYSA-N
XLogP2.22
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.22
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,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
3-cyclopentyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 874154
N-(4-fluoro-3-nitrophenyl)-5-hydroxypentanamide
CID 79198639
N-(4-fluoro-3-nitrophenyl)-2,2-dimethylbutanamide
CID 1147566
5-amino-N-(4-fluoro-3-nitrophenyl)-4-methylpentanamide
CID 82011167
4-cyclohexyl-N-(4-fluoro-3-nitrophenyl)butanamide
CID 2687981
2-amino-3,3,3-trifluoro-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide
CID 79796657
3-(3,5-dimethoxyphenyl)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 9076945
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
N-(4-fluoro-3-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 87044969
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
2-(4-fluoro-3-nitroanilino)-N-propylacetamide
CID 32897607

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide (CID 33172062) is N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide?
The InChIKey is GJZRTWHRJWNXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4/c1-14(2,3)13(20)16-7-6-12(19)17-9-4-5-10(15)11(8-9)18(21)22/h4-5,8H,6-7H2,1-3H3,(H,16,20)(H,17,19).
What are the key properties of N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide?
N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide has a molecular weight of 311.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 33172062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).