N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide

C13H18FN3O3 — CID 62376068

IUPACN,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
SMILESCCN(CC)C(=O)CCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-3-16(4-2)13(18)7-8-15-11-9-10(14)5-6-12(11)17(19)20/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyBGRVMGIDTRQYDB-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.40
Rot. Bonds7

About N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide

N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide (PubChem CID 62376068) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
PubChem CID62376068
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
SMILESCCN(CC)C(=O)CCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-3-16(4-2)13(18)7-8-15-11-9-10(14)5-6-12(11)17(19)20/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyBGRVMGIDTRQYDB-UHFFFAOYSA-N
XLogP2.40
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

5-fluoro-2-nitro-N-propylaniline
CID 50987928
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
N,N-diethyl-2-(4-fluoro-2-nitroanilino)acetamide
CID 115593557
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate
CID 18695390
2-(5-fluoro-2-nitroanilino)ethylurea
CID 83114042
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
N,N-diethyl-3-(4-nitroanilino)propanamide
CID 60925954
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033
5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
CID 107302311
3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
CID 107302325
N,N-diethyl-3-[(6-nitro-3-pyridinyl)amino]propanamide
CID 60968024

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide?
The IUPAC name of N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide (CID 62376068) is N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide.
What is the SMILES notation for N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide?
The canonical SMILES for N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide is CCN(CC)C(=O)CCNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide?
The InChIKey is BGRVMGIDTRQYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-3-16(4-2)13(18)7-8-15-11-9-10(14)5-6-12(11)17(19)20/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide?
N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide has a molecular weight of 283.30 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide is sourced from PubChem (CID 62376068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).