[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C15H16Cl2FNO3 — CID 9454480

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)NCCc2ccc(F)cc2)CC1(Cl)Cl
InChIInChI=1S/C15H16Cl2FNO3/c1-14(9-15(14,16)17)13(21)22-8-12(20)19-7-6-10-2-4-11(18)5-3-10/h2-5H,6-9H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyOEVUYKMIIOYJLF-CQSZACIVSA-N
MW348.20 g/mol
LogP2.61
Rot. Bonds6

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 9454480) has the molecular formula C15H16Cl2FNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID9454480
Molecular FormulaC15H16Cl2FNO3
Molecular Weight348.20 g/mol
Exact Mass347.05
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)NCCc2ccc(F)cc2)CC1(Cl)Cl
InChIInChI=1S/C15H16Cl2FNO3/c1-14(9-15(14,16)17)13(21)22-8-12(20)19-7-6-10-2-4-11(18)5-3-10/h2-5H,6-9H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyOEVUYKMIIOYJLF-CQSZACIVSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864271
[2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3634157
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7811663
2,2-dichloro-1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]cyclopropane-1-carboxamide
CID 46651331
(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 2229042
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2364423
[2-(4-chloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619177
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839
N-[2-(4-fluorophenyl)ethyl]butanamide
CID 773504
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 7863944
2-[(Z)-[amino-(4-fluorophenyl)methylidene]amino]oxy-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51228335
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783610

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 9454480) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@]1(C(=O)OCC(=O)NCCc2ccc(F)cc2)CC1(Cl)Cl.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is OEVUYKMIIOYJLF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16Cl2FNO3/c1-14(9-15(14,16)17)13(21)22-8-12(20)19-7-6-10-2-4-11(18)5-3-10/h2-5H,6-9H2,1H3,(H,19,20)/t14-/m1/s1.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 348.20 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9454480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).