2-imino-3-(trifluoromethyl)pentanoic acid

C6H8F3NO2 — CID 174539872

IUPAC2-imino-3-(trifluoromethyl)pentanoic acid
SMILES[H]/N=C(\C(=O)O)C(CC)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-2-3(6(7,8)9)4(10)5(11)12/h3,10H,2H2,1H3,(H,11,12)/b10-4-
InChIKeyAQUJVKGYVDQJMF-WMZJFQQLSA-N
MW183.13 g/mol
LogP1.68
Rot. Bonds3

About 2-imino-3-(trifluoromethyl)pentanoic acid

2-imino-3-(trifluoromethyl)pentanoic acid (PubChem CID 174539872) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 2-imino-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name2-imino-3-(trifluoromethyl)pentanoic acid
PubChem CID174539872
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name2-imino-3-(trifluoromethyl)pentanoic acid
SMILES[H]/N=C(\C(=O)O)C(CC)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-2-3(6(7,8)9)4(10)5(11)12/h3,10H,2H2,1H3,(H,11,12)/b10-4-
InChIKeyAQUJVKGYVDQJMF-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 2-imino-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 2-imino-3-(trifluoromethyl)pentanoic acid (CID 174539872) is 2-imino-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 2-imino-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 2-imino-3-(trifluoromethyl)pentanoic acid is [H]/N=C(\C(=O)O)C(CC)C(F)(F)F.
What is the InChIKey of 2-imino-3-(trifluoromethyl)pentanoic acid?
The InChIKey is AQUJVKGYVDQJMF-WMZJFQQLSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-2-3(6(7,8)9)4(10)5(11)12/h3,10H,2H2,1H3,(H,11,12)/b10-4-.
What are the key properties of 2-imino-3-(trifluoromethyl)pentanoic acid?
2-imino-3-(trifluoromethyl)pentanoic 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 2-imino-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 174539872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).