3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide

C13H16Cl3N3O3 — CID 4644214

IUPAC3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide
SMILESCC(C)CC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3O3/c1-8(2)7-11(20)18-12(13(14,15)16)17-9-3-5-10(6-4-9)19(21)22/h3-6,8,12,17H,7H2,1-2H3,(H,18,20)
InChIKeyNJQVMMGRZUNSCI-UHFFFAOYSA-N
MW368.65 g/mol
LogP3.87
Rot. Bonds6

About 3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide

3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide (PubChem CID 4644214) has the molecular formula C13H16Cl3N3O3 and a molecular weight of 368.65 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide
PubChem CID4644214
Molecular FormulaC13H16Cl3N3O3
Molecular Weight368.65 g/mol
Exact Mass367.03
IUPAC Name3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide
SMILESCC(C)CC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3O3/c1-8(2)7-11(20)18-12(13(14,15)16)17-9-3-5-10(6-4-9)19(21)22/h3-6,8,12,17H,7H2,1-2H3,(H,18,20)
InChIKeyNJQVMMGRZUNSCI-UHFFFAOYSA-N
XLogP3.87
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.65
LogP ≤ 53.87
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide?
The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide (CID 4644214) is 3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide is CC(C)CC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide?
The InChIKey is NJQVMMGRZUNSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N3O3/c1-8(2)7-11(20)18-12(13(14,15)16)17-9-3-5-10(6-4-9)19(21)22/h3-6,8,12,17H,7H2,1-2H3,(H,18,20).
What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide?
3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide has a molecular weight of 368.65 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]butanamide is sourced from PubChem (CID 4644214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).