[(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate

C13H14F5NO2 — CID 71283768

IUPAC[(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate
SMILESN[C@H](OC(=O)C(F)(F)F)C(CF)(CF)Cc1ccccc1
InChIInChI=1S/C13H14F5NO2/c14-7-12(8-15,6-9-4-2-1-3-5-9)10(19)21-11(20)13(16,17)18/h1-5,10H,6-8,19H2/t10-/m1/s1
InChIKeyMFWTXIDVFKCMGW-SNVBAGLBSA-N
MW311.25 g/mol
LogP2.54
Rot. Bonds6

About [(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate

[(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate (PubChem CID 71283768) has the molecular formula C13H14F5NO2 and a molecular weight of 311.25 g/mol. Its IUPAC name is [(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate
PubChem CID71283768
Molecular FormulaC13H14F5NO2
Molecular Weight311.25 g/mol
Exact Mass311.09
IUPAC Name[(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate
SMILESN[C@H](OC(=O)C(F)(F)F)C(CF)(CF)Cc1ccccc1
InChIInChI=1S/C13H14F5NO2/c14-7-12(8-15,6-9-4-2-1-3-5-9)10(19)21-11(20)13(16,17)18/h1-5,10H,6-8,19H2/t10-/m1/s1
InChIKeyMFWTXIDVFKCMGW-SNVBAGLBSA-N
XLogP2.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate (CID 71283768) is [(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate is N[C@H](OC(=O)C(F)(F)F)C(CF)(CF)Cc1ccccc1.
What is the InChIKey of [(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate?
The InChIKey is MFWTXIDVFKCMGW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14F5NO2/c14-7-12(8-15,6-9-4-2-1-3-5-9)10(19)21-11(20)13(16,17)18/h1-5,10H,6-8,19H2/t10-/m1/s1.
What are the key properties of [(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate?
[(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate has a molecular weight of 311.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 71283768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).