(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide

C11H12Cl3NO — CID 794436

IUPAC(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
SMILESCC[C@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NO/c1-3-6(2)11(16)15-10-5-8(13)7(12)4-9(10)14/h4-6H,3H2,1-2H3,(H,15,16)/t6-/m0/s1
InChIKeyVJUYBGVGARAWGU-LURJTMIESA-N
MW280.58 g/mol
LogP4.63
Rot. Bonds3

About (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide

(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide (PubChem CID 794436) has the molecular formula C11H12Cl3NO and a molecular weight of 280.58 g/mol. Its IUPAC name is (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
PubChem CID794436
Molecular FormulaC11H12Cl3NO
Molecular Weight280.58 g/mol
Exact Mass279.00
IUPAC Name(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
SMILESCC[C@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NO/c1-3-6(2)11(16)15-10-5-8(13)7(12)4-9(10)14/h4-6H,3H2,1-2H3,(H,15,16)/t6-/m0/s1
InChIKeyVJUYBGVGARAWGU-LURJTMIESA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 2841118
2-(methylamino)-N-(2,4,5-trichlorophenyl)propanamide
CID 60638641
N-(3,5-dichloro-2-hydroxyphenyl)-2-methylbutanamide
CID 22082160
(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915
2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid
CID 61181583
N-(4-acetamido-3-chlorophenyl)-2-methylbutanamide
CID 18149192
4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
CID 121015861
4-amino-N-(2,5-dichloro-4-methylphenyl)-2-methylbutanamide
CID 104727116
(2R)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573433
(2S)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573436
5-(2,4-dichloro-5-propan-2-yloxyanilino)-2,4-dimethyl-5-oxopentanoic acid
CID 167518145
(2R)-2-amino-3,3-dimethyl-N-(2,4,5-trichlorophenyl)butanamide
CID 103928303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide?
The IUPAC name of (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide (CID 794436) is (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide.
What is the SMILES notation for (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide?
The canonical SMILES for (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide is CC[C@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide?
The InChIKey is VJUYBGVGARAWGU-LURJTMIESA-N. The full InChI is InChI=1S/C11H12Cl3NO/c1-3-6(2)11(16)15-10-5-8(13)7(12)4-9(10)14/h4-6H,3H2,1-2H3,(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide?
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide has a molecular weight of 280.58 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide is sourced from PubChem (CID 794436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).