[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C13H10Cl2F3NO3 — CID 7864238

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)CC1(Cl)Cl
InChIInChI=1S/C13H10Cl2F3NO3/c1-12(5-13(12,14)15)11(21)22-4-8(20)19-7-3-2-6(16)9(17)10(7)18/h2-3H,4-5H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyJEYVNEVNDUSPTD-GFCCVEGCSA-N
MW356.13 g/mol
LogP3.17
Rot. Bonds4

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 7864238) has the molecular formula C13H10Cl2F3NO3 and a molecular weight of 356.13 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID7864238
Molecular FormulaC13H10Cl2F3NO3
Molecular Weight356.13 g/mol
Exact Mass355.00
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)CC1(Cl)Cl
InChIInChI=1S/C13H10Cl2F3NO3/c1-12(5-13(12,14)15)11(21)22-4-8(20)19-7-3-2-6(16)9(17)10(7)18/h2-3H,4-5H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyJEYVNEVNDUSPTD-GFCCVEGCSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2363515
[2-(2,5-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2363516
[2-(4-chloroanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619175
[2-(4-chloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619177
[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589539
[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4204868
[2-(2-acetylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 46790009
[2-(4-acetamidoanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 5217667
[2-oxo-2-(2-phenylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899301
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2425213
methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7863945

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 7864238) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@]1(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)CC1(Cl)Cl.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is JEYVNEVNDUSPTD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H10Cl2F3NO3/c1-12(5-13(12,14)15)11(21)22-4-8(20)19-7-3-2-6(16)9(17)10(7)18/h2-3H,4-5H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 356.13 g/mol, XLogP of 3.17, 4 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] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7864238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).