N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide

C15H17Cl4F3N2O — CID 3628002

IUPACN-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide
SMILESCCCCCC(=O)NC(Nc1cc(Cl)ccc1C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C15H17Cl4F3N2O/c1-2-3-4-5-12(25)24-13(14(17,18)19)23-11-8-9(16)6-7-10(11)15(20,21)22/h6-8,13,23H,2-5H2,1H3,(H,24,25)
InChIKeyMJKKRTCKPGXPPG-UHFFFAOYSA-N
MW440.12 g/mol
LogP6.16
Rot. Bonds7

About N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide

N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide (PubChem CID 3628002) has the molecular formula C15H17Cl4F3N2O and a molecular weight of 440.12 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide
PubChem CID3628002
Molecular FormulaC15H17Cl4F3N2O
Molecular Weight440.12 g/mol
Exact Mass438.00
IUPAC NameN-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide
SMILESCCCCCC(=O)NC(Nc1cc(Cl)ccc1C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C15H17Cl4F3N2O/c1-2-3-4-5-12(25)24-13(14(17,18)19)23-11-8-9(16)6-7-10(11)15(20,21)22/h6-8,13,23H,2-5H2,1H3,(H,24,25)
InChIKeyMJKKRTCKPGXPPG-UHFFFAOYSA-N
XLogP6.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.12
LogP ≤ 56.16
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-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
CID 3145489
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
CID 98390265
N-[2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pentadecanamide
CID 4533011
N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
CID 3118264
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
N-(2,5-dichlorophenyl)hexanamide
CID 5055577

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide (CID 3628002) is N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide is CCCCCC(=O)NC(Nc1cc(Cl)ccc1C(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide?
The InChIKey is MJKKRTCKPGXPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl4F3N2O/c1-2-3-4-5-12(25)24-13(14(17,18)19)23-11-8-9(16)6-7-10(11)15(20,21)22/h6-8,13,23H,2-5H2,1H3,(H,24,25).
What are the key properties of N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide?
N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide has a molecular weight of 440.12 g/mol, XLogP of 6.16, 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-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide is sourced from PubChem (CID 3628002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).