ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate

C14H18F3NO2 — CID 60997877

IUPACethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)C(CC)(NCC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H18F3NO2/c1-3-13(12(19)20-4-2,18-10-14(15,16)17)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3
InChIKeyJKWRFTQVAPSYEU-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.01
Rot. Bonds6

About ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate

ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 60997877) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
PubChem CID60997877
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Nameethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)C(CC)(NCC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H18F3NO2/c1-3-13(12(19)20-4-2,18-10-14(15,16)17)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3
InChIKeyJKWRFTQVAPSYEU-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997637
2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 60997859
methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate
CID 103464928
ethyl 2-(ethylamino)-2-(4-methylphenyl)butanoate
CID 60787029
2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 54892938
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2-(3-chlorophenyl)-2-(ethylamino)butanoate
CID 60788385
ethyl 4-(diethylamino)-2-(methylamino)-2-phenylbutanoate
CID 116693533
ethyl 3-(2,2-difluoroethoxy)-2-(methylamino)-2-phenylpropanoate
CID 82006590
ethyl 2-(methylamino)-2-phenyl-4-propan-2-yloxybutanoate
CID 116694178
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate (CID 60997877) is ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate is CCOC(=O)C(CC)(NCC(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is JKWRFTQVAPSYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-13(12(19)20-4-2,18-10-14(15,16)17)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate?
ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 289.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 60997877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).