5,5,5-trifluoro-2-methanimidoylpentanoic acid

C6H8F3NO2 — CID 174704124

IUPAC5,5,5-trifluoro-2-methanimidoylpentanoic acid
SMILES[H]/N=C/C(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)2-1-4(3-10)5(11)12/h3-4,10H,1-2H2,(H,11,12)/b10-3+
InChIKeyWRTSYTCLEXBUSD-XCVCLJGOSA-N
MW183.13 g/mol
LogP1.68
Rot. Bonds4

About 5,5,5-trifluoro-2-methanimidoylpentanoic acid

5,5,5-trifluoro-2-methanimidoylpentanoic acid (PubChem CID 174704124) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-methanimidoylpentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-2-methanimidoylpentanoic acid
PubChem CID174704124
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name5,5,5-trifluoro-2-methanimidoylpentanoic acid
SMILES[H]/N=C/C(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)2-1-4(3-10)5(11)12/h3-4,10H,1-2H2,(H,11,12)/b10-3+
InChIKeyWRTSYTCLEXBUSD-XCVCLJGOSA-N
XLogP1.68
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

(2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid
CID 129067991
5,5-Difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid
CID 167281625
(2R)-4-fluoro-2-methanimidoylbutanoic acid
CID 174455698
4-Fluoro-2-methanimidoylbutanoic acid
CID 174581130
2-(Fluoromethyl)-4-iminobutanoic acid
CID 174649109
4,4,4-Trifluoro-2-(2-iminoethyl)butanoic acid
CID 174784444
3-Methanimidoylpentanoic acid
CID 54057886
2-Methanimidoyl-4-methylpentanoic acid
CID 54087915
5-Imino-4-methylpentanoic acid
CID 54444861
2-Ethyl-5-iminopentanoic acid
CID 57071082
5-Imino-3-methanimidoylpentanoic acid
CID 167024735
3-Ethyl-5-iminopentanoic acid
CID 169913269

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-methanimidoylpentanoic acid?
The IUPAC name of 5,5,5-trifluoro-2-methanimidoylpentanoic acid (CID 174704124) is 5,5,5-trifluoro-2-methanimidoylpentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-2-methanimidoylpentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-2-methanimidoylpentanoic acid is [H]/N=C/C(CCC(F)(F)F)C(=O)O.
What is the InChIKey of 5,5,5-trifluoro-2-methanimidoylpentanoic acid?
The InChIKey is WRTSYTCLEXBUSD-XCVCLJGOSA-N. The full InChI is InChI=1S/C6H8F3NO2/c7-6(8,9)2-1-4(3-10)5(11)12/h3-4,10H,1-2H2,(H,11,12)/b10-3+.
What are the key properties of 5,5,5-trifluoro-2-methanimidoylpentanoic acid?
5,5,5-trifluoro-2-methanimidoylpentanoic acid has a molecular weight of 183.13 g/mol, XLogP of 1.68, 4 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-methanimidoylpentanoic acid is sourced from PubChem (CID 174704124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).