ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate

C12H14F3NO2 — CID 101375256

IUPACethyl (3R)-3-anilino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@@H](Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)8-10(12(13,14)15)16-9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3/t10-/m1/s1
InChIKeyNXMDVQKHGGYFBS-SNVBAGLBSA-N
MW261.24 g/mol
LogP2.98
Rot. Bonds5

About ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate

ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate (PubChem CID 101375256) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-anilino-4,4,4-trifluorobutanoate
PubChem CID101375256
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl (3R)-3-anilino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@@H](Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)8-10(12(13,14)15)16-9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3/t10-/m1/s1
InChIKeyNXMDVQKHGGYFBS-SNVBAGLBSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate (CID 101375256) is ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate is CCOC(=O)C[C@@H](Nc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate?
The InChIKey is NXMDVQKHGGYFBS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-18-11(17)8-10(12(13,14)15)16-9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate?
ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate has a molecular weight of 261.24 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate is sourced from PubChem (CID 101375256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).