N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide

C16H22Cl4N2O — CID 3145489

IUPACN-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
SMILESCCCCCCCC(=O)NC(Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl4N2O/c1-2-3-4-5-6-10-14(23)22-15(16(18,19)20)21-13-9-7-8-12(17)11-13/h7-9,11,15,21H,2-6,10H2,1H3,(H,22,23)
InChIKeyCIFNFCHENGSWQP-UHFFFAOYSA-N
MW400.18 g/mol
LogP5.92
Rot. Bonds9

About N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide

N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide (PubChem CID 3145489) has the molecular formula C16H22Cl4N2O and a molecular weight of 400.18 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
PubChem CID3145489
Molecular FormulaC16H22Cl4N2O
Molecular Weight400.18 g/mol
Exact Mass398.05
IUPAC NameN-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
SMILESCCCCCCCC(=O)NC(Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl4N2O/c1-2-3-4-5-6-10-14(23)22-15(16(18,19)20)21-13-9-7-8-12(17)11-13/h7-9,11,15,21H,2-6,10H2,1H3,(H,22,23)
InChIKeyCIFNFCHENGSWQP-UHFFFAOYSA-N
XLogP5.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.18
LogP ≤ 55.92
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-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378
N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
CID 3118264
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide
CID 3628002
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pentadecanamide
CID 4533011
N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
CID 98390265

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide?
The IUPAC name of N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide (CID 3145489) is N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide is CCCCCCCC(=O)NC(Nc1cccc(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide?
The InChIKey is CIFNFCHENGSWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl4N2O/c1-2-3-4-5-6-10-14(23)22-15(16(18,19)20)21-13-9-7-8-12(17)11-13/h7-9,11,15,21H,2-6,10H2,1H3,(H,22,23).
What are the key properties of N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide?
N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide has a molecular weight of 400.18 g/mol, XLogP of 5.92, 9 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-(3-chloroanilino)ethyl]octanamide is sourced from PubChem (CID 3145489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).