N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide

C15H20BrCl3N2O — CID 3118264

IUPACN-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
SMILESCCCCCCC(=O)NC(Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20BrCl3N2O/c1-2-3-4-5-6-13(22)21-14(15(17,18)19)20-12-9-7-11(16)8-10-12/h7-10,14,20H,2-6H2,1H3,(H,21,22)
InChIKeyVLPDDRIVWSQPPX-UHFFFAOYSA-N
MW430.60 g/mol
LogP5.64
Rot. Bonds8

About N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide

N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide (PubChem CID 3118264) has the molecular formula C15H20BrCl3N2O and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide.

Molecular Properties

Compound NameN-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
PubChem CID3118264
Molecular FormulaC15H20BrCl3N2O
Molecular Weight430.60 g/mol
Exact Mass427.98
IUPAC NameN-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
SMILESCCCCCCC(=O)NC(Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20BrCl3N2O/c1-2-3-4-5-6-13(22)21-14(15(17,18)19)20-12-9-7-11(16)8-10-12/h7-10,14,20H,2-6H2,1H3,(H,21,22)
InChIKeyVLPDDRIVWSQPPX-UHFFFAOYSA-N
XLogP5.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.64
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'}

Analyze N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide 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

N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412
N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
CID 3145489
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
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
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide?
The IUPAC name of N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide (CID 3118264) is N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide.
What is the SMILES notation for N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide?
The canonical SMILES for N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide is CCCCCCC(=O)NC(Nc1ccc(Br)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide?
The InChIKey is VLPDDRIVWSQPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrCl3N2O/c1-2-3-4-5-6-13(22)21-14(15(17,18)19)20-12-9-7-11(16)8-10-12/h7-10,14,20H,2-6H2,1H3,(H,21,22).
What are the key properties of N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide?
N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide has a molecular weight of 430.60 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide is sourced from PubChem (CID 3118264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).