1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one

C14H16F3N3O4 — CID 78777112

IUPAC1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
SMILESCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N1CCOCC1
InChIInChI=1S/C14H16F3N3O4/c1-9(13(21)19-4-6-24-7-5-19)18-11-3-2-10(14(15,16)17)8-12(11)20(22)23/h2-3,8-9,18H,4-7H2,1H3
InChIKeyQVXYKHQZAFEKMT-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.27
Rot. Bonds4

About 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one

1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one (PubChem CID 78777112) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
PubChem CID78777112
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
SMILESCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N1CCOCC1
InChIInChI=1S/C14H16F3N3O4/c1-9(13(21)19-4-6-24-7-5-19)18-11-3-2-10(14(15,16)17)8-12(11)20(22)23/h2-3,8-9,18H,4-7H2,1H3
InChIKeyQVXYKHQZAFEKMT-UHFFFAOYSA-N
XLogP2.27
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-morpholin-4-yl-2-[4-(trifluoromethyl)anilino]propan-1-one
CID 43084708
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
2-(2-methyl-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
CID 115571728
1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 4876623
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566864
2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one
CID 133365689
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566909
(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611844
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
CID 51192645
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The IUPAC name of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one (CID 78777112) is 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one.
What is the SMILES notation for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The canonical SMILES for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one is CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The InChIKey is QVXYKHQZAFEKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-9(13(21)19-4-6-24-7-5-19)18-11-3-2-10(14(15,16)17)8-12(11)20(22)23/h2-3,8-9,18H,4-7H2,1H3.
What are the key properties of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one has a molecular weight of 347.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one is sourced from PubChem (CID 78777112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).