4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide

C13H15Cl4NO — CID 2796855

IUPAC4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide
SMILESCc1cccc(Cl)c1CNC(=O)CC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl4NO/c1-8-4-3-5-11(14)10(8)7-18-12(19)6-9(2)13(15,16)17/h3-5,9H,6-7H2,1-2H3,(H,18,19)
InChIKeyQJGBCHQEDVSZRC-UHFFFAOYSA-N
MW343.08 g/mol
LogP4.66
Rot. Bonds4

About 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide

4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide (PubChem CID 2796855) has the molecular formula C13H15Cl4NO and a molecular weight of 343.08 g/mol. Its IUPAC name is 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide
PubChem CID2796855
Molecular FormulaC13H15Cl4NO
Molecular Weight343.08 g/mol
Exact Mass340.99
IUPAC Name4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide
SMILESCc1cccc(Cl)c1CNC(=O)CC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl4NO/c1-8-4-3-5-11(14)10(8)7-18-12(19)6-9(2)13(15,16)17/h3-5,9H,6-7H2,1-2H3,(H,18,19)
InChIKeyQJGBCHQEDVSZRC-UHFFFAOYSA-N
XLogP4.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.08
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide?
The IUPAC name of 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide (CID 2796855) is 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide?
The canonical SMILES for 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide is Cc1cccc(Cl)c1CNC(=O)CC(C)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide?
The InChIKey is QJGBCHQEDVSZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl4NO/c1-8-4-3-5-11(14)10(8)7-18-12(19)6-9(2)13(15,16)17/h3-5,9H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide?
4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide has a molecular weight of 343.08 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 2796855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).