3-[2-nitro-4-(trifluoromethyl)anilino]butanamide

C11H12F3N3O3 — CID 115647573

IUPAC3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
SMILESCC(CC(N)=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O3/c1-6(4-10(15)18)16-8-3-2-7(11(12,13)14)5-9(8)17(19)20/h2-3,5-6,16H,4H2,1H3,(H2,15,18)
InChIKeyPDTUDHYYKPKMKJ-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.29
Rot. Bonds5

About 3-[2-nitro-4-(trifluoromethyl)anilino]butanamide

3-[2-nitro-4-(trifluoromethyl)anilino]butanamide (PubChem CID 115647573) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
PubChem CID115647573
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
SMILESCC(CC(N)=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O3/c1-6(4-10(15)18)16-8-3-2-7(11(12,13)14)5-9(8)17(19)20/h2-3,5-6,16H,4H2,1H3,(H2,15,18)
InChIKeyPDTUDHYYKPKMKJ-UHFFFAOYSA-N
XLogP2.29
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.29
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

(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
CID 95776924
(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7115950
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
(4-propanoylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611719
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3663688
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611844

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]butanamide?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]butanamide (CID 115647573) is 3-[2-nitro-4-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)anilino]butanamide is CC(CC(N)=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)anilino]butanamide?
The InChIKey is PDTUDHYYKPKMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-6(4-10(15)18)16-8-3-2-7(11(12,13)14)5-9(8)17(19)20/h2-3,5-6,16H,4H2,1H3,(H2,15,18).
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)anilino]butanamide?
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide has a molecular weight of 291.23 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 115647573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).