(2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate

C10H11F2NO2 — CID 7345418

IUPAC(2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate
SMILES[NH3+][C@H](C(=O)[O-])[C@H](c1ccccc1)C(F)F
InChIInChI=1S/C10H11F2NO2/c11-9(12)7(8(13)10(14)15)6-4-2-1-3-5-6/h1-5,7-9H,13H2,(H,14,15)/t7-,8-/m0/s1
InChIKeyUVFHYDJXZVRKFN-YUMQZZPRSA-N
MW215.20 g/mol
LogP-0.60
Rot. Bonds4

About (2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate

(2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate (PubChem CID 7345418) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is (2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate.

Molecular Properties

Compound Name(2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate
PubChem CID7345418
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate
SMILES[NH3+][C@H](C(=O)[O-])[C@H](c1ccccc1)C(F)F
InChIInChI=1S/C10H11F2NO2/c11-9(12)7(8(13)10(14)15)6-4-2-1-3-5-6/h1-5,7-9H,13H2,(H,14,15)/t7-,8-/m0/s1
InChIKeyUVFHYDJXZVRKFN-YUMQZZPRSA-N
XLogP-0.60
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate?
The IUPAC name of (2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate (CID 7345418) is (2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate.
What is the SMILES notation for (2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate?
The canonical SMILES for (2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate is [NH3+][C@H](C(=O)[O-])[C@H](c1ccccc1)C(F)F.
What is the InChIKey of (2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate?
The InChIKey is UVFHYDJXZVRKFN-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H11F2NO2/c11-9(12)7(8(13)10(14)15)6-4-2-1-3-5-6/h1-5,7-9H,13H2,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate?
(2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate has a molecular weight of 215.20 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate is sourced from PubChem (CID 7345418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).