2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate

C₁₄H₁₅Cl₅N₂O₂ — CID 54216207

About 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate

2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate (PubChem CID 54216207) has the molecular formula C₁₄H₁₅Cl₅N₂O₂ and a molecular weight of 420.55 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate
• PubChem CID: 54216207
• Molecular Formula: C₁₄H₁₅Cl₅N₂O₂
• Molecular Weight: 420.55 g/mol
• Exact Mass: 417.96
• IUPAC Name: 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate
• SMILES: O=C(N[C@@H]1CCC[C@H]1Nc1ccc(Cl)c(Cl)c1)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C14H15Cl5N2O2/c15-9-5-4-8(6-10(9)16)20-11-2-1-3-12(11)21-13(22)23-7-14(17,18)19/h4-6,11-12,20H,1-3,7H2,(H,21,22)/t11-,12-/m1/s1
• InChIKey: PZJCEKDSFJGYSJ-VXGBXAGGSA-N
• XLogP: 5.42
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate (CID 54216207) is 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate is O=C(N[C@@H]1CCC[C@H]1Nc1ccc(Cl)c(Cl)c1)OCC(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate?

The InChIKey is PZJCEKDSFJGYSJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H15Cl5N2O2/c15-9-5-4-8(6-10(9)16)20-11-2-1-3-12(11)21-13(22)23-7-14(17,18)19/h4-6,11-12,20H,1-3,7H2,(H,21,22)/t11-,12-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate?

2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate has a molecular weight of 420.55 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(1R,2R)-2-(3,4-dichloroanilino)cyclopentyl]carbamate is sourced from PubChem (CID 54216207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54216207 — identifiers, structure, computed properties (public domain)

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