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

C12H14Cl3N3O3 — CID 7452222

IUPAC2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
SMILESCC(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl3N3O3/c1-7(2)10(19)17-11(12(13,14)15)16-8-3-5-9(6-4-8)18(20)21/h3-7,11,16H,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyPVNCDZAPLPOFPU-NSHDSACASA-N
MW354.62 g/mol
LogP3.48
Rot. Bonds5

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

2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide (PubChem CID 7452222) has the molecular formula C12H14Cl3N3O3 and a molecular weight of 354.62 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
PubChem CID7452222
Molecular FormulaC12H14Cl3N3O3
Molecular Weight354.62 g/mol
Exact Mass353.01
IUPAC Name2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
SMILESCC(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl3N3O3/c1-7(2)10(19)17-11(12(13,14)15)16-8-3-5-9(6-4-8)18(20)21/h3-7,11,16H,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyPVNCDZAPLPOFPU-NSHDSACASA-N
XLogP3.48
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 53.48
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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Related Compounds

1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea
CID 7064886
N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide
CID 34316646
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
CID 7060230
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412
2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide
CID 2831391
2-methyl-N-[4-[[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]propanamide
CID 32737357
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate
CID 51729866
2-methyl-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]propanamide
CID 3092639
N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830625
3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
CID 2302536
N-[(1S)-2,2,2-tribromo-1-(4-nitroanilino)ethyl]benzamide
CID 98092768

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide?
The IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide (CID 7452222) is 2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide is CC(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide?
The InChIKey is PVNCDZAPLPOFPU-NSHDSACASA-N. The full InChI is InChI=1S/C12H14Cl3N3O3/c1-7(2)10(19)17-11(12(13,14)15)16-8-3-5-9(6-4-8)18(20)21/h3-7,11,16H,1-2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide?
2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide has a molecular weight of 354.62 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 7452222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).