ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate

C14H17F4NO2 — CID 60997637

IUPACethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)C(CC)(NCC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C14H17F4NO2/c1-3-13(12(20)21-4-2,19-9-14(16,17)18)10-5-7-11(15)8-6-10/h5-8,19H,3-4,9H2,1-2H3
InChIKeyKNJFDCMOBIZXGN-UHFFFAOYSA-N
MW307.29 g/mol
LogP3.15
Rot. Bonds6

About ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate

ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 60997637) has the molecular formula C14H17F4NO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate
PubChem CID60997637
Molecular FormulaC14H17F4NO2
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Nameethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)C(CC)(NCC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C14H17F4NO2/c1-3-13(12(20)21-4-2,19-9-14(16,17)18)10-5-7-11(15)8-6-10/h5-8,19H,3-4,9H2,1-2H3
InChIKeyKNJFDCMOBIZXGN-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997877
2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 54892938
ethyl 2-(4-fluorophenyl)-2-(propan-2-ylamino)butanoate
CID 60786506
ethyl 2-(ethylamino)-2-(4-methylphenyl)butanoate
CID 60787029
2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 60997859
ethyl 3-(4-fluorophenyl)-3-(methylamino)butanoate
CID 65236908
methyl 2-(cyclopropylmethylamino)-2-(4-fluorophenyl)butanoate
CID 54894019
2-(4-fluoroanilino)-2-(4-fluorophenyl)butanamide
CID 60996994
2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 112583365
ethyl N-[2-(4-fluorophenyl)-2-hydroxypropyl]carbamate
CID 110291402
methyl 2-anilino-2-(4-fluorophenyl)butanoate
CID 60992178
ethyl 2-(butan-2-ylamino)-2-(4-fluorophenyl)propanoate
CID 54907921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate (CID 60997637) is ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate is CCOC(=O)C(CC)(NCC(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is KNJFDCMOBIZXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO2/c1-3-13(12(20)21-4-2,19-9-14(16,17)18)10-5-7-11(15)8-6-10/h5-8,19H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate?
ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 307.29 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 60997637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).