N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide

C13H16Cl3NO2 — CID 133245821

IUPACN-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide
SMILESCCC(C)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1C
InChIInChI=1S/C13H16Cl3NO2/c1-4-9(3)19-11-6-5-10(7-8(11)2)17-12(18)13(14,15)16/h5-7,9H,4H2,1-3H3,(H,17,18)
InChIKeyDAAMYBVTMKVDFK-UHFFFAOYSA-N
MW324.64 g/mol
LogP4.48
Rot. Bonds4

About N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide

N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide (PubChem CID 133245821) has the molecular formula C13H16Cl3NO2 and a molecular weight of 324.64 g/mol. Its IUPAC name is N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide
PubChem CID133245821
Molecular FormulaC13H16Cl3NO2
Molecular Weight324.64 g/mol
Exact Mass323.02
IUPAC NameN-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide
SMILESCCC(C)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1C
InChIInChI=1S/C13H16Cl3NO2/c1-4-9(3)19-11-6-5-10(7-8(11)2)17-12(18)13(14,15)16/h5-7,9H,4H2,1-3H3,(H,17,18)
InChIKeyDAAMYBVTMKVDFK-UHFFFAOYSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide
CID 100688491
2-bromo-N-(4-butan-2-yloxy-3-methylphenyl)-2-methylpropanamide
CID 133252242
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2-methyl-2-propoxypropanamide
CID 100736672
2,2,2-trichloro-N-(4-ethoxy-3-methylphenyl)acetamide
CID 100689633
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2-ethoxy-4-methyl-2-(2-methylpropyl)pentanamide
CID 100726213
N-(4-butan-2-yloxy-3-methylphenyl)-2-ethoxy-2-methylpentanamide
CID 133246636
(2R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-2-ethoxy-2,4-dimethylpentanamide
CID 100723785
N-(4-butan-2-yloxy-3-methylphenyl)-2-methoxy-2-methylhexanamide
CID 133246040
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100667929
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664966
(2S)-2-methyl-N-(3-methyl-4-propan-2-yloxyphenyl)-2-propoxybutanamide
CID 100737758
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-4-phenyloxane-4-carboxamide
CID 100679396

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide?
The IUPAC name of N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide (CID 133245821) is N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide.
What is the SMILES notation for N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide?
The canonical SMILES for N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide is CCC(C)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1C.
What is the InChIKey of N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide?
The InChIKey is DAAMYBVTMKVDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO2/c1-4-9(3)19-11-6-5-10(7-8(11)2)17-12(18)13(14,15)16/h5-7,9H,4H2,1-3H3,(H,17,18).
What are the key properties of N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide?
N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide has a molecular weight of 324.64 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide is sourced from PubChem (CID 133245821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).