[(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate

C13H16F3NO2 — CID 44543190

IUPAC[(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate
SMILESCC[C@@H](COC(=O)c1ccccc1)[C@H](N)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-9(11(17)13(14,15)16)8-19-12(18)10-6-4-3-5-7-10/h3-7,9,11H,2,8,17H2,1H3/t9-,11-/m0/s1
InChIKeyCEXXLGOATUZTQA-ONGXEEELSA-N
MW275.27 g/mol
LogP2.76
Rot. Bonds5

About [(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate

[(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate (PubChem CID 44543190) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is [(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate
PubChem CID44543190
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name[(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate
SMILESCC[C@@H](COC(=O)c1ccccc1)[C@H](N)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-9(11(17)13(14,15)16)8-19-12(18)10-6-4-3-5-7-10/h3-7,9,11H,2,8,17H2,1H3/t9-,11-/m0/s1
InChIKeyCEXXLGOATUZTQA-ONGXEEELSA-N
XLogP2.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate?
The IUPAC name of [(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate (CID 44543190) is [(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate.
What is the SMILES notation for [(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate?
The canonical SMILES for [(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate is CC[C@@H](COC(=O)c1ccccc1)[C@H](N)C(F)(F)F.
What is the InChIKey of [(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate?
The InChIKey is CEXXLGOATUZTQA-ONGXEEELSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-9(11(17)13(14,15)16)8-19-12(18)10-6-4-3-5-7-10/h3-7,9,11H,2,8,17H2,1H3/t9-,11-/m0/s1.
What are the key properties of [(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate?
[(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate has a molecular weight of 275.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-2-ethyl-4,4,4-trifluorobutyl] benzoate is sourced from PubChem (CID 44543190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).