2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide

C12H13Cl3N2O — CID 890592

IUPAC2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(Nc1ccccc1N1CCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O/c13-12(14,15)11(18)16-9-5-1-2-6-10(9)17-7-3-4-8-17/h1-2,5-6H,3-4,7-8H2,(H,16,18)
InChIKeyZICLGJGCXWTKPM-UHFFFAOYSA-N
MW307.61 g/mol
LogP3.60
Rot. Bonds2

About 2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide

2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 890592) has the molecular formula C12H13Cl3N2O and a molecular weight of 307.61 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide
PubChem CID890592
Molecular FormulaC12H13Cl3N2O
Molecular Weight307.61 g/mol
Exact Mass306.01
IUPAC Name2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(Nc1ccccc1N1CCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O/c13-12(14,15)11(18)16-9-5-1-2-6-10(9)17-7-3-4-8-17/h1-2,5-6H,3-4,7-8H2,(H,16,18)
InChIKeyZICLGJGCXWTKPM-UHFFFAOYSA-N
XLogP3.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.61
LogP ≤ 53.60
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

2-methoxy-2-methyl-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 103028843
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
2,2-difluoro-N-(2-piperidin-1-ylphenyl)acetamide
CID 103600704
3,5-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 16557750
2-amino-N-(2-piperidin-1-ylphenyl)acetamide;dihydrochloride
CID 119828044
1-(2-methylphenyl)-3-(2-piperidin-1-ylphenyl)urea
CID 2814230
1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide
CID 60596479
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-piperidin-1-ylphenyl)urea
CID 111754331
5-[(2-pyrrolidin-1-ylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684789
5-acetyl-N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 11255926
2-[(2-pyrrolidin-1-ylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974434

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide (CID 890592) is 2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide is O=C(Nc1ccccc1N1CCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is ZICLGJGCXWTKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O/c13-12(14,15)11(18)16-9-5-1-2-6-10(9)17-7-3-4-8-17/h1-2,5-6H,3-4,7-8H2,(H,16,18).
What are the key properties of 2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide?
2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 307.61 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(2-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 890592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).