N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide

C12H12F3N3O3 — CID 78914569

IUPACN-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O3/c1-2-5-16-7-11(19)17-9-4-3-8(12(13,14)15)6-10(9)18(20)21/h2-4,6,16H,1,5,7H2,(H,17,19)
InChIKeySDMMSMZIPYUMBX-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.33
Rot. Bonds6

About N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide

N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide (PubChem CID 78914569) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide.

Molecular Properties

Compound NameN-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide
PubChem CID78914569
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC NameN-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O3/c1-2-5-16-7-11(19)17-9-4-3-8(12(13,14)15)6-10(9)18(20)21/h2-4,6,16H,1,5,7H2,(H,17,19)
InChIKeySDMMSMZIPYUMBX-UHFFFAOYSA-N
XLogP2.33
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide
CID 79271026
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 9454453
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 79768241
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 39116534
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 24549955
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide?
The IUPAC name of N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide (CID 78914569) is N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide.
What is the SMILES notation for N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide?
The canonical SMILES for N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide is C=CCNCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide?
The InChIKey is SDMMSMZIPYUMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-2-5-16-7-11(19)17-9-4-3-8(12(13,14)15)6-10(9)18(20)21/h2-4,6,16H,1,5,7H2,(H,17,19).
What are the key properties of N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide?
N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide has a molecular weight of 303.24 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide is sourced from PubChem (CID 78914569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).