N-(2,2,2-trichloro-1-phenoxyethyl)octanamide

C16H22Cl3NO2 — CID 3118267

IUPACN-(2,2,2-trichloro-1-phenoxyethyl)octanamide
SMILESCCCCCCCC(=O)NC(Oc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3NO2/c1-2-3-4-5-9-12-14(21)20-15(16(17,18)19)22-13-10-7-6-8-11-13/h6-8,10-11,15H,2-5,9,12H2,1H3,(H,20,21)
InChIKeyFLGWIJWLYAFDSY-UHFFFAOYSA-N
MW366.72 g/mol
LogP5.24
Rot. Bonds9

About N-(2,2,2-trichloro-1-phenoxyethyl)octanamide

N-(2,2,2-trichloro-1-phenoxyethyl)octanamide (PubChem CID 3118267) has the molecular formula C16H22Cl3NO2 and a molecular weight of 366.72 g/mol. Its IUPAC name is N-(2,2,2-trichloro-1-phenoxyethyl)octanamide.

Molecular Properties

Compound NameN-(2,2,2-trichloro-1-phenoxyethyl)octanamide
PubChem CID3118267
Molecular FormulaC16H22Cl3NO2
Molecular Weight366.72 g/mol
Exact Mass365.07
IUPAC NameN-(2,2,2-trichloro-1-phenoxyethyl)octanamide
SMILESCCCCCCCC(=O)NC(Oc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3NO2/c1-2-3-4-5-9-12-14(21)20-15(16(17,18)19)22-13-10-7-6-8-11-13/h6-8,10-11,15H,2-5,9,12H2,1H3,(H,20,21)
InChIKeyFLGWIJWLYAFDSY-UHFFFAOYSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.72
LogP ≤ 55.24
H-Bond Donors ≤ 51
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-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
CID 7038293
N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide
CID 5220374
N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide
CID 7025439
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
N-(2,2,2-trichloro-1-hydroxyethyl)octanamide
CID 2833337
N-(2,2,2-trichloro-1-hydroxyethyl)decanamide
CID 21176444
N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide
CID 20845195
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trichloro-1-phenoxyethyl)octanamide?
The IUPAC name of N-(2,2,2-trichloro-1-phenoxyethyl)octanamide (CID 3118267) is N-(2,2,2-trichloro-1-phenoxyethyl)octanamide.
What is the SMILES notation for N-(2,2,2-trichloro-1-phenoxyethyl)octanamide?
The canonical SMILES for N-(2,2,2-trichloro-1-phenoxyethyl)octanamide is CCCCCCCC(=O)NC(Oc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-(2,2,2-trichloro-1-phenoxyethyl)octanamide?
The InChIKey is FLGWIJWLYAFDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl3NO2/c1-2-3-4-5-9-12-14(21)20-15(16(17,18)19)22-13-10-7-6-8-11-13/h6-8,10-11,15H,2-5,9,12H2,1H3,(H,20,21).
What are the key properties of N-(2,2,2-trichloro-1-phenoxyethyl)octanamide?
N-(2,2,2-trichloro-1-phenoxyethyl)octanamide has a molecular weight of 366.72 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trichloro-1-phenoxyethyl)octanamide is sourced from PubChem (CID 3118267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).