N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide

C14H18Cl4N2O — CID 4123491

IUPACN-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
SMILESCCCCCC(=O)NC(Nc1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl4N2O/c1-2-3-4-9-12(21)20-13(14(16,17)18)19-11-8-6-5-7-10(11)15/h5-8,13,19H,2-4,9H2,1H3,(H,20,21)
InChIKeyBQMKWBXZPDFSOO-UHFFFAOYSA-N
MW372.12 g/mol
LogP5.14
Rot. Bonds7

About N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide

N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide (PubChem CID 4123491) has the molecular formula C14H18Cl4N2O and a molecular weight of 372.12 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
PubChem CID4123491
Molecular FormulaC14H18Cl4N2O
Molecular Weight372.12 g/mol
Exact Mass370.02
IUPAC NameN-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
SMILESCCCCCC(=O)NC(Nc1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl4N2O/c1-2-3-4-9-12(21)20-13(14(16,17)18)19-11-8-6-5-7-10(11)15/h5-8,13,19H,2-4,9H2,1H3,(H,20,21)
InChIKeyBQMKWBXZPDFSOO-UHFFFAOYSA-N
XLogP5.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.12
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387
N-[2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pentadecanamide
CID 4533011
N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
CID 3145489
N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
CID 3118264
N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
CID 98390265
N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide
CID 3628002
N-(2-chlorophenyl)hexanamide
CID 4644560
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide
CID 5184209
N-(2-chlorophenyl)octanamide
CID 2292983
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide?
The IUPAC name of N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide (CID 4123491) is N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide is CCCCCC(=O)NC(Nc1ccccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide?
The InChIKey is BQMKWBXZPDFSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl4N2O/c1-2-3-4-9-12(21)20-13(14(16,17)18)19-11-8-6-5-7-10(11)15/h5-8,13,19H,2-4,9H2,1H3,(H,20,21).
What are the key properties of N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide?
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide has a molecular weight of 372.12 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide is sourced from PubChem (CID 4123491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).