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

C13H16Cl3N3O3 — CID 2302536

IUPAC3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
SMILESCC(C)CC(=O)N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3O3/c1-8(2)6-11(20)18-12(13(14,15)16)17-9-4-3-5-10(7-9)19(21)22/h3-5,7-8,12,17H,6H2,1-2H3,(H,18,20)/t12-/m1/s1
InChIKeyMYEMHFJLMAREEO-GFCCVEGCSA-N
MW368.65 g/mol
LogP3.87
Rot. Bonds6

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

3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide (PubChem CID 2302536) has the molecular formula C13H16Cl3N3O3 and a molecular weight of 368.65 g/mol. Its IUPAC name is 3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
PubChem CID2302536
Molecular FormulaC13H16Cl3N3O3
Molecular Weight368.65 g/mol
Exact Mass367.03
IUPAC Name3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
SMILESCC(C)CC(=O)N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3O3/c1-8(2)6-11(20)18-12(13(14,15)16)17-9-4-3-5-10(7-9)19(21)22/h3-5,7-8,12,17H,6H2,1-2H3,(H,18,20)/t12-/m1/s1
InChIKeyMYEMHFJLMAREEO-GFCCVEGCSA-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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Related Compounds

N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302485
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide
CID 2831319
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
CID 7060107
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 1070702
N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 98130379
3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide
CID 2302487
2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
CID 7452222
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide?
The IUPAC name of 3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide (CID 2302536) is 3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide is CC(C)CC(=O)N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide?
The InChIKey is MYEMHFJLMAREEO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16Cl3N3O3/c1-8(2)6-11(20)18-12(13(14,15)16)17-9-4-3-5-10(7-9)19(21)22/h3-5,7-8,12,17H,6H2,1-2H3,(H,18,20)/t12-/m1/s1.
What are the key properties of 3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide?
3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-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-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide is sourced from PubChem (CID 2302536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).