5,5,5-trifluoro-2-imino-4-methylpentanoic acid

C6H8F3NO2 — CID 174735496

IUPAC5,5,5-trifluoro-2-imino-4-methylpentanoic acid
SMILES[H]/N=C(/CC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3,10H,2H2,1H3,(H,11,12)/b10-4-
InChIKeyZHJBEWINQWSIIL-WMZJFQQLSA-N
MW183.13 g/mol
LogP1.68
Rot. Bonds3

About 5,5,5-trifluoro-2-imino-4-methylpentanoic acid

5,5,5-trifluoro-2-imino-4-methylpentanoic acid (PubChem CID 174735496) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-imino-4-methylpentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-2-imino-4-methylpentanoic acid
PubChem CID174735496
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name5,5,5-trifluoro-2-imino-4-methylpentanoic acid
SMILES[H]/N=C(/CC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3,10H,2H2,1H3,(H,11,12)/b10-4-
InChIKeyZHJBEWINQWSIIL-WMZJFQQLSA-N
XLogP1.68
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.68
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 5,5,5-trifluoro-2-imino-4-methylpentanoic acid?
The IUPAC name of 5,5,5-trifluoro-2-imino-4-methylpentanoic acid (CID 174735496) is 5,5,5-trifluoro-2-imino-4-methylpentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-2-imino-4-methylpentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-2-imino-4-methylpentanoic acid is [H]/N=C(/CC(C)C(F)(F)F)C(=O)O.
What is the InChIKey of 5,5,5-trifluoro-2-imino-4-methylpentanoic acid?
The InChIKey is ZHJBEWINQWSIIL-WMZJFQQLSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3,10H,2H2,1H3,(H,11,12)/b10-4-.
What are the key properties of 5,5,5-trifluoro-2-imino-4-methylpentanoic acid?
5,5,5-trifluoro-2-imino-4-methylpentanoic acid has a molecular weight of 183.13 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-imino-4-methylpentanoic acid is sourced from PubChem (CID 174735496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).