3-[4-nitro-3-(trifluoromethyl)anilino]propanamide

C10H10F3N3O3 — CID 43553692

IUPAC3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
SMILESNC(=O)CCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N3O3/c11-10(12,13)7-5-6(15-4-3-9(14)17)1-2-8(7)16(18)19/h1-2,5,15H,3-4H2,(H2,14,17)
InChIKeyFEIHSUMHACFJPV-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.90
Rot. Bonds5

About 3-[4-nitro-3-(trifluoromethyl)anilino]propanamide

3-[4-nitro-3-(trifluoromethyl)anilino]propanamide (PubChem CID 43553692) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-[4-nitro-3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
PubChem CID43553692
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Name3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
SMILESNC(=O)CCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N3O3/c11-10(12,13)7-5-6(15-4-3-9(14)17)1-2-8(7)16(18)19/h1-2,5,15H,3-4H2,(H2,14,17)
InChIKeyFEIHSUMHACFJPV-UHFFFAOYSA-N
XLogP1.90
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.90
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

2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 79468494
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
CID 103990432
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276

Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of 3-[4-nitro-3-(trifluoromethyl)anilino]propanamide (CID 43553692) is 3-[4-nitro-3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for 3-[4-nitro-3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for 3-[4-nitro-3-(trifluoromethyl)anilino]propanamide is NC(=O)CCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-nitro-3-(trifluoromethyl)anilino]propanamide?
The InChIKey is FEIHSUMHACFJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c11-10(12,13)7-5-6(15-4-3-9(14)17)1-2-8(7)16(18)19/h1-2,5,15H,3-4H2,(H2,14,17).
What are the key properties of 3-[4-nitro-3-(trifluoromethyl)anilino]propanamide?
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide has a molecular weight of 277.20 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 43553692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).