(2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid

C5H6F3NO2 — CID 129067991

IUPAC(2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid
SMILES[H]/N=C/[C@H](CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)1-3(2-9)4(10)11/h2-3,9H,1H2,(H,10,11)/b9-2+/t3-/m0/s1
InChIKeyBYNVUOUOWMBJBO-VJBGDCNDSA-N
MW169.10 g/mol
LogP1.29
Rot. Bonds3

About (2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid

(2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid (PubChem CID 129067991) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid
PubChem CID129067991
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Name(2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid
SMILES[H]/N=C/[C@H](CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)1-3(2-9)4(10)11/h2-3,9H,1H2,(H,10,11)/b9-2+/t3-/m0/s1
InChIKeyBYNVUOUOWMBJBO-VJBGDCNDSA-N
XLogP1.29
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid?
The IUPAC name of (2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid (CID 129067991) is (2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid.
What is the SMILES notation for (2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid?
The canonical SMILES for (2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid is [H]/N=C/[C@H](CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid?
The InChIKey is BYNVUOUOWMBJBO-VJBGDCNDSA-N. The full InChI is InChI=1S/C5H6F3NO2/c6-5(7,8)1-3(2-9)4(10)11/h2-3,9H,1H2,(H,10,11)/b9-2+/t3-/m0/s1.
What are the key properties of (2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid?
(2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid has a molecular weight of 169.10 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid is sourced from PubChem (CID 129067991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).