1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride

C17H20Cl6N2O2 — CID 88799513

IUPAC1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride
SMILESC=CCN(C(=O)OC(Cl)(Cl)CCl)C1CCCC1Nc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C17H19Cl5N2O2.ClH/c1-2-8-24(16(25)26-17(21,22)10-18)15-5-3-4-14(15)23-11-6-7-12(19)13(20)9-11;/h2,6-7,9,14-15,23H,1,3-5,8,10H2;1H
InChIKeyZOMSMUCVELJRSQ-UHFFFAOYSA-N
MW497.08 g/mol
LogP6.74
Rot. Bonds7

About 1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride

1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride (PubChem CID 88799513) has the molecular formula C17H20Cl6N2O2 and a molecular weight of 497.08 g/mol. Its IUPAC name is 1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride.

Molecular Properties

Compound Name1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride
PubChem CID88799513
Molecular FormulaC17H20Cl6N2O2
Molecular Weight497.08 g/mol
Exact Mass493.97
IUPAC Name1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride
SMILESC=CCN(C(=O)OC(Cl)(Cl)CCl)C1CCCC1Nc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C17H19Cl5N2O2.ClH/c1-2-8-24(16(25)26-17(21,22)10-18)15-5-3-4-14(15)23-11-6-7-12(19)13(20)9-11;/h2,6-7,9,14-15,23H,1,3-5,8,10H2;1H
InChIKeyZOMSMUCVELJRSQ-UHFFFAOYSA-N
XLogP6.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.08
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride?
The IUPAC name of 1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride (CID 88799513) is 1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride.
What is the SMILES notation for 1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride?
The canonical SMILES for 1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride is C=CCN(C(=O)OC(Cl)(Cl)CCl)C1CCCC1Nc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride?
The InChIKey is ZOMSMUCVELJRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl5N2O2.ClH/c1-2-8-24(16(25)26-17(21,22)10-18)15-5-3-4-14(15)23-11-6-7-12(19)13(20)9-11;/h2,6-7,9,14-15,23H,1,3-5,8,10H2;1H.
What are the key properties of 1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride?
1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride has a molecular weight of 497.08 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride is sourced from PubChem (CID 88799513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).