3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide

C13H15Cl4NO2 — CID 2831117

IUPAC3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide
SMILESCC(C)CC(=O)NC(Oc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl4NO2/c1-8(2)7-11(19)18-12(13(15,16)17)20-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,19)
InChIKeyVOYPJSYWOFJREE-UHFFFAOYSA-N
MW359.08 g/mol
LogP4.58
Rot. Bonds5

About 3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide

3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide (PubChem CID 2831117) has the molecular formula C13H15Cl4NO2 and a molecular weight of 359.08 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide
PubChem CID2831117
Molecular FormulaC13H15Cl4NO2
Molecular Weight359.08 g/mol
Exact Mass356.99
IUPAC Name3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide
SMILESCC(C)CC(=O)NC(Oc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl4NO2/c1-8(2)7-11(19)18-12(13(15,16)17)20-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,19)
InChIKeyVOYPJSYWOFJREE-UHFFFAOYSA-N
XLogP4.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.08
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]benzamide
CID 12926281
2-phenyl-N-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]acetamide
CID 1105213
2,2-diphenyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]acetamide
CID 3281338
3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide
CID 2302472
4-iodo-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]benzamide
CID 5238898
3-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[2,2,2-trichloro-1-(3-methylbutanoylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 21178638
N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
CID 7038293
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide
CID 20845195
2-chloro-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 4117708
4-(4-chlorophenoxy)pentan-2-one
CID 64698945
N-[2-(4-chlorophenyl)-1-phenylethyl]-3-methylbutanamide
CID 60548268

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide?
The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide (CID 2831117) is 3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide is CC(C)CC(=O)NC(Oc1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide?
The InChIKey is VOYPJSYWOFJREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl4NO2/c1-8(2)7-11(19)18-12(13(15,16)17)20-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide?
3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide has a molecular weight of 359.08 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide is sourced from PubChem (CID 2831117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).