ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate

C15H20FNO2 — CID 142337717

IUPACethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)(F)C(c1cccc(N)c1)C1CC1
InChIInChI=1S/C15H20FNO2/c1-3-19-14(18)15(2,16)13(10-7-8-10)11-5-4-6-12(17)9-11/h4-6,9-10,13H,3,7-8,17H2,1-2H3
InChIKeyPPBCETFOJSQAOB-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.05
Rot. Bonds5

About ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate

ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate (PubChem CID 142337717) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate
PubChem CID142337717
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Nameethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)(F)C(c1cccc(N)c1)C1CC1
InChIInChI=1S/C15H20FNO2/c1-3-19-14(18)15(2,16)13(10-7-8-10)11-5-4-6-12(17)9-11/h4-6,9-10,13H,3,7-8,17H2,1-2H3
InChIKeyPPBCETFOJSQAOB-UHFFFAOYSA-N
XLogP3.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate?
The IUPAC name of ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate (CID 142337717) is ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate?
The canonical SMILES for ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate is CCOC(=O)C(C)(F)C(c1cccc(N)c1)C1CC1.
What is the InChIKey of ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate?
The InChIKey is PPBCETFOJSQAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-3-19-14(18)15(2,16)13(10-7-8-10)11-5-4-6-12(17)9-11/h4-6,9-10,13H,3,7-8,17H2,1-2H3.
What are the key properties of ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate?
ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate has a molecular weight of 265.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate is sourced from PubChem (CID 142337717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).