4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide

C14H17Cl3N2O — CID 4298397

IUPAC4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(C(=O)NC(N2CCCC2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H17Cl3N2O/c1-10-4-6-11(7-5-10)12(20)18-13(14(15,16)17)19-8-2-3-9-19/h4-7,13H,2-3,8-9H2,1H3,(H,18,20)
InChIKeyGUYBVLYAQQGDQY-UHFFFAOYSA-N
MW335.66 g/mol
LogP3.52
Rot. Bonds3

About 4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide

4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide (PubChem CID 4298397) has the molecular formula C14H17Cl3N2O and a molecular weight of 335.66 g/mol. Its IUPAC name is 4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide
PubChem CID4298397
Molecular FormulaC14H17Cl3N2O
Molecular Weight335.66 g/mol
Exact Mass334.04
IUPAC Name4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(C(=O)NC(N2CCCC2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H17Cl3N2O/c1-10-4-6-11(7-5-10)12(20)18-13(14(15,16)17)19-8-2-3-9-19/h4-7,13H,2-3,8-9H2,1H3,(H,18,20)
InChIKeyGUYBVLYAQQGDQY-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.66
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide (CID 4298397) is 4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(C(=O)NC(N2CCCC2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is GUYBVLYAQQGDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2O/c1-10-4-6-11(7-5-10)12(20)18-13(14(15,16)17)19-8-2-3-9-19/h4-7,13H,2-3,8-9H2,1H3,(H,18,20).
What are the key properties of 4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide?
4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 335.66 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2,2,2-trichloro-1-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 4298397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).