2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide

C12H18Cl3NO — CID 70461413

IUPAC2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide
SMILESC=CC(C)CC1CCC(NC(=O)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C12H18Cl3NO/c1-3-8(2)6-9-4-5-10(7-9)16-11(17)12(13,14)15/h3,8-10H,1,4-7H2,2H3,(H,16,17)
InChIKeyCOXCFOZTRMOGML-UHFFFAOYSA-N
MW298.64 g/mol
LogP3.85
Rot. Bonds4

About 2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide

2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide (PubChem CID 70461413) has the molecular formula C12H18Cl3NO and a molecular weight of 298.64 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide
PubChem CID70461413
Molecular FormulaC12H18Cl3NO
Molecular Weight298.64 g/mol
Exact Mass297.05
IUPAC Name2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide
SMILESC=CC(C)CC1CCC(NC(=O)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C12H18Cl3NO/c1-3-8(2)6-9-4-5-10(7-9)16-11(17)12(13,14)15/h3,8-10H,1,4-7H2,2H3,(H,16,17)
InChIKeyCOXCFOZTRMOGML-UHFFFAOYSA-N
XLogP3.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide (CID 70461413) is 2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide is C=CC(C)CC1CCC(NC(=O)C(Cl)(Cl)Cl)C1.
What is the InChIKey of 2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide?
The InChIKey is COXCFOZTRMOGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl3NO/c1-3-8(2)6-9-4-5-10(7-9)16-11(17)12(13,14)15/h3,8-10H,1,4-7H2,2H3,(H,16,17).
What are the key properties of 2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide?
2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide has a molecular weight of 298.64 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[3-(2-methylbut-3-enyl)cyclopentyl]acetamide is sourced from PubChem (CID 70461413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).