[2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C13H12Cl2FNO3 — CID 2618922

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)Nc2cccc(F)c2)CC1(Cl)Cl
InChIInChI=1S/C13H12Cl2FNO3/c1-12(7-13(12,14)15)11(19)20-6-10(18)17-9-4-2-3-8(16)5-9/h2-5H,6-7H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyWKXIOMOYTJUOCA-GFCCVEGCSA-N
MW320.15 g/mol
LogP2.89
Rot. Bonds4

About [2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2618922) has the molecular formula C13H12Cl2FNO3 and a molecular weight of 320.15 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2618922
Molecular FormulaC13H12Cl2FNO3
Molecular Weight320.15 g/mol
Exact Mass319.02
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)Nc2cccc(F)c2)CC1(Cl)Cl
InChIInChI=1S/C13H12Cl2FNO3/c1-12(7-13(12,14)15)11(19)20-6-10(18)17-9-4-2-3-8(16)5-9/h2-5H,6-7H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyWKXIOMOYTJUOCA-GFCCVEGCSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2618922) is [2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@]1(C(=O)OCC(=O)Nc2cccc(F)c2)CC1(Cl)Cl.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is WKXIOMOYTJUOCA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12Cl2FNO3/c1-12(7-13(12,14)15)11(19)20-6-10(18)17-9-4-2-3-8(16)5-9/h2-5H,6-7H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 320.15 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2618922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).