ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate

C13H14F3NO2 — CID 55147934

IUPACethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate
SMILESCCOC(=O)C(NC1CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3NO2/c1-2-19-13(18)12(17-8-3-4-8)7-5-9(14)11(16)10(15)6-7/h5-6,8,12,17H,2-4H2,1H3
InChIKeyTVRNYVJQPZIKMJ-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.46
Rot. Bonds5

About ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate

ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate (PubChem CID 55147934) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate
PubChem CID55147934
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Nameethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate
SMILESCCOC(=O)C(NC1CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3NO2/c1-2-19-13(18)12(17-8-3-4-8)7-5-9(14)11(16)10(15)6-7/h5-6,8,12,17H,2-4H2,1H3
InChIKeyTVRNYVJQPZIKMJ-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.46
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

ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147745
ethyl 2-(3-chloro-4-fluorophenyl)-2-(cyclopropylamino)acetate
CID 81146015
ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate
CID 81431210
ethyl 2-(cyclopentylamino)-2-(4-hydroxy-3,5-dimethylphenyl)acetate
CID 60998655
ethyl 2-(cyclopentylamino)-2-(3,5-dichlorophenyl)acetate
CID 60998051
ethyl 2-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)acetate
CID 81146254
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)acetate
CID 54892911
ethyl 2-(4-tert-butylphenyl)-2-(cyclopropylamino)acetate
CID 60796035
2-(cyclopentylamino)-2-(3,4,5-trifluorophenyl)acetic acid
CID 55148711
ethyl 2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetate
CID 54918547
ethyl 2-(5-bromo-2-fluorophenyl)-2-(cyclopentylamino)acetate
CID 60998047
methyl 2-(cyclopropylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate
CID 107690174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate?
The IUPAC name of ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate (CID 55147934) is ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate is CCOC(=O)C(NC1CC1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate?
The InChIKey is TVRNYVJQPZIKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-2-19-13(18)12(17-8-3-4-8)7-5-9(14)11(16)10(15)6-7/h5-6,8,12,17H,2-4H2,1H3.
What are the key properties of ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate?
ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate has a molecular weight of 273.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 55147934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).