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

C12H14F3NO2 — CID 55147745

IUPACethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
SMILESCCNC(C(=O)OCC)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3NO2/c1-3-16-11(12(17)18-4-2)7-5-8(13)10(15)9(14)6-7/h5-6,11,16H,3-4H2,1-2H3
InChIKeyKRRXKAKUZDBJTM-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.32
Rot. Bonds5

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

ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate (PubChem CID 55147745) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
PubChem CID55147745
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
SMILESCCNC(C(=O)OCC)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3NO2/c1-3-16-11(12(17)18-4-2)7-5-8(13)10(15)9(14)6-7/h5-6,11,16H,3-4H2,1-2H3
InChIKeyKRRXKAKUZDBJTM-UHFFFAOYSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.32
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-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147934
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate
CID 113328429
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
3-(ethylamino)-3-(3,4,5-trifluorophenyl)propanamide
CID 65233734
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 63648457
ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103290033
ethyl 2-(3-fluoro-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetate
CID 107690318
ethyl 2-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyethylamino)acetate
CID 65096691

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate?
The IUPAC name of ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate (CID 55147745) is ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate?
The canonical SMILES for ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate is CCNC(C(=O)OCC)c1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate?
The InChIKey is KRRXKAKUZDBJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-16-11(12(17)18-4-2)7-5-8(13)10(15)9(14)6-7/h5-6,11,16H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate?
ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate has a molecular weight of 261.24 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 55147745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).