[(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate

C14H16F3NO2 — CID 44543191

IUPAC[(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate
SMILESC=CC[C@@H](COC(=O)c1ccccc1)[C@H](N)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-2-6-11(12(18)14(15,16)17)9-20-13(19)10-7-4-3-5-8-10/h2-5,7-8,11-12H,1,6,9,18H2/t11-,12-/m0/s1
InChIKeyREEBQRSPAQOLNQ-RYUDHWBXSA-N
MW287.28 g/mol
LogP2.93
Rot. Bonds6

About [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate

[(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate (PubChem CID 44543191) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate
PubChem CID44543191
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name[(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate
SMILESC=CC[C@@H](COC(=O)c1ccccc1)[C@H](N)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-2-6-11(12(18)14(15,16)17)9-20-13(19)10-7-4-3-5-8-10/h2-5,7-8,11-12H,1,6,9,18H2/t11-,12-/m0/s1
InChIKeyREEBQRSPAQOLNQ-RYUDHWBXSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate 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 [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate?
The IUPAC name of [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate (CID 44543191) is [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate.
What is the SMILES notation for [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate?
The canonical SMILES for [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate is C=CC[C@@H](COC(=O)c1ccccc1)[C@H](N)C(F)(F)F.
What is the InChIKey of [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate?
The InChIKey is REEBQRSPAQOLNQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-2-6-11(12(18)14(15,16)17)9-20-13(19)10-7-4-3-5-8-10/h2-5,7-8,11-12H,1,6,9,18H2/t11-,12-/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate?
[(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate has a molecular weight of 287.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1-amino-2,2,2-trifluoroethyl]pent-4-enyl] benzoate is sourced from PubChem (CID 44543191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).