N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide

C12H21Cl4NO — CID 57125876

IUPACN-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide
SMILESCC(C)(C)NC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C12H21Cl4NO/c1-10(2,3)17-9(18)7-11(4,5)8(13)6-12(14,15)16/h8H,6-7H2,1-5H3,(H,17,18)
InChIKeyPMFJDRRVOJXNBI-UHFFFAOYSA-N
MW337.12 g/mol
LogP4.69
Rot. Bonds4

About N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide

N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide (PubChem CID 57125876) has the molecular formula C12H21Cl4NO and a molecular weight of 337.12 g/mol. Its IUPAC name is N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide.

Molecular Properties

Compound NameN-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide
PubChem CID57125876
Molecular FormulaC12H21Cl4NO
Molecular Weight337.12 g/mol
Exact Mass335.04
IUPAC NameN-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide
SMILESCC(C)(C)NC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C12H21Cl4NO/c1-10(2,3)17-9(18)7-11(4,5)8(13)6-12(14,15)16/h8H,6-7H2,1-5H3,(H,17,18)
InChIKeyPMFJDRRVOJXNBI-UHFFFAOYSA-N
XLogP4.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide?
The IUPAC name of N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide (CID 57125876) is N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide.
What is the SMILES notation for N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide?
The canonical SMILES for N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide is CC(C)(C)NC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide?
The InChIKey is PMFJDRRVOJXNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl4NO/c1-10(2,3)17-9(18)7-11(4,5)8(13)6-12(14,15)16/h8H,6-7H2,1-5H3,(H,17,18).
What are the key properties of N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide?
N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide has a molecular weight of 337.12 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4,6,6,6-tetrachloro-3,3-dimethylhexanamide is sourced from PubChem (CID 57125876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).