2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide

C12H13Cl3N2O4 — CID 2831391

IUPAC2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide
SMILESCC(C)C(=O)NC(Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O4/c1-7(2)10(18)16-11(12(13,14)15)21-9-5-3-8(4-6-9)17(19)20/h3-7,11H,1-2H3,(H,16,18)
InChIKeyHAAVPRKNPCFYKC-UHFFFAOYSA-N
MW355.61 g/mol
LogP3.44
Rot. Bonds5

About 2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide

2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide (PubChem CID 2831391) has the molecular formula C12H13Cl3N2O4 and a molecular weight of 355.61 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide
PubChem CID2831391
Molecular FormulaC12H13Cl3N2O4
Molecular Weight355.61 g/mol
Exact Mass353.99
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide
SMILESCC(C)C(=O)NC(Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O4/c1-7(2)10(18)16-11(12(13,14)15)21-9-5-3-8(4-6-9)17(19)20/h3-7,11H,1-2H3,(H,16,18)
InChIKeyHAAVPRKNPCFYKC-UHFFFAOYSA-N
XLogP3.44
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide
CID 1077162
2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
CID 7452222
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
2-methyl-N-[3-[2-(4-nitrophenoxy)propanoylamino]phenyl]propanamide
CID 17189238
2-nitro-N-[(1R)-2,2,2-trichloro-1-phenoxyethyl]benzamide
CID 7036244
N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide
CID 34316646
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
N'-[(2R)-2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 8864494
N'-[2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 4951406
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide (CID 2831391) is 2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide is CC(C)C(=O)NC(Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide?
The InChIKey is HAAVPRKNPCFYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O4/c1-7(2)10(18)16-11(12(13,14)15)21-9-5-3-8(4-6-9)17(19)20/h3-7,11H,1-2H3,(H,16,18).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide?
2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide has a molecular weight of 355.61 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide is sourced from PubChem (CID 2831391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).