[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate

C18H13ClF3NO3 — CID 8589539

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13ClF3NO3/c19-11-3-1-10(2-4-11)18(7-8-18)17(25)26-9-14(24)23-13-6-5-12(20)15(21)16(13)22/h1-6H,7-9H2,(H,23,24)
InChIKeyUUFWEEOJMHKIQR-UHFFFAOYSA-N
MW383.75 g/mol
LogP3.97
Rot. Bonds5

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 8589539) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID8589539
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13ClF3NO3/c19-11-3-1-10(2-4-11)18(7-8-18)17(25)26-9-14(24)23-13-6-5-12(20)15(21)16(13)22/h1-6H,7-9H2,(H,23,24)
InChIKeyUUFWEEOJMHKIQR-UHFFFAOYSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide
CID 26357521
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7996261
[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589580
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2336023
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589533
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589080
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864238
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
CID 46531351
[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588474
[2-(3-acetamidoanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589110
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642302
[2-(ethylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566919

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (CID 8589539) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is O=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is UUFWEEOJMHKIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c19-11-3-1-10(2-4-11)18(7-8-18)17(25)26-9-14(24)23-13-6-5-12(20)15(21)16(13)22/h1-6H,7-9H2,(H,23,24).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 383.75 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 8589539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).