N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide

C18H16Cl3NO3 — CID 1345577

IUPACN-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide
SMILESCC(=O)c1ccc(O[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H16Cl3NO3/c1-11-4-3-5-14(10-11)16(24)22-17(18(19,20)21)25-15-8-6-13(7-9-15)12(2)23/h3-10,17H,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyAEBOQJVYJAQGOS-KRWDZBQOSA-N
MW400.69 g/mol
LogP4.70
Rot. Bonds5

About N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide

N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide (PubChem CID 1345577) has the molecular formula C18H16Cl3NO3 and a molecular weight of 400.69 g/mol. Its IUPAC name is N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide
PubChem CID1345577
Molecular FormulaC18H16Cl3NO3
Molecular Weight400.69 g/mol
Exact Mass399.02
IUPAC NameN-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide
SMILESCC(=O)c1ccc(O[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H16Cl3NO3/c1-11-4-3-5-14(10-11)16(24)22-17(18(19,20)21)25-15-8-6-13(7-9-15)12(2)23/h3-10,17H,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyAEBOQJVYJAQGOS-KRWDZBQOSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide 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-[(1R)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1203286
(E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 1181943
(E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 6022443
(4-acetylphenyl) 3-methylbenzoate
CID 795319
2-hydroxy-N-[2,2,2-trichloro-1-(4-methylphenoxy)ethyl]benzamide
CID 12926279
4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 3092433
N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
CID 1243183
4-iodo-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]benzamide
CID 5238898
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 26917573
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide (CID 1345577) is N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide is CC(=O)c1ccc(O[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide?
The InChIKey is AEBOQJVYJAQGOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16Cl3NO3/c1-11-4-3-5-14(10-11)16(24)22-17(18(19,20)21)25-15-8-6-13(7-9-15)12(2)23/h3-10,17H,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide?
N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide has a molecular weight of 400.69 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide is sourced from PubChem (CID 1345577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).