3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide

C13H15Cl5N2O — CID 4581510

IUPAC3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide
SMILESCC(C)CC(=O)NC(Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl5N2O/c1-7(2)6-10(21)19-12(13(16,17)18)20-11-8(14)4-3-5-9(11)15/h3-5,7,12,20H,6H2,1-2H3,(H,19,21)
InChIKeyIVVHHQMBVRFMOJ-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.26
Rot. Bonds5

About 3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide

3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide (PubChem CID 4581510) has the molecular formula C13H15Cl5N2O and a molecular weight of 392.54 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide
PubChem CID4581510
Molecular FormulaC13H15Cl5N2O
Molecular Weight392.54 g/mol
Exact Mass389.96
IUPAC Name3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide
SMILESCC(C)CC(=O)NC(Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl5N2O/c1-7(2)6-10(21)19-12(13(16,17)18)20-11-8(14)4-3-5-9(11)15/h3-5,7,12,20H,6H2,1-2H3,(H,19,21)
InChIKeyIVVHHQMBVRFMOJ-UHFFFAOYSA-N
XLogP5.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302485
3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide
CID 2302487
N-(2,6-dichlorophenyl)-3-methylbutanamide
CID 849070
3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide
CID 2302469
3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
CID 2302536
N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 78773468
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82092999
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
2-methyl-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]propanamide
CID 3092639
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N'-[2-(2-chlorophenyl)acetyl]-3-methylbutanehydrazide
CID 24543034

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide?
The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide (CID 4581510) is 3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide is CC(C)CC(=O)NC(Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide?
The InChIKey is IVVHHQMBVRFMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl5N2O/c1-7(2)6-10(21)19-12(13(16,17)18)20-11-8(14)4-3-5-9(11)15/h3-5,7,12,20H,6H2,1-2H3,(H,19,21).
What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide?
3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide has a molecular weight of 392.54 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide is sourced from PubChem (CID 4581510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).