5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid

C8H13F2NO2 — CID 167281625

IUPAC5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid
SMILES[H]/N=C/C(CC(C)(C)C(F)F)C(=O)O
InChIInChI=1S/C8H13F2NO2/c1-8(2,7(9)10)3-5(4-11)6(12)13/h4-5,7,11H,3H2,1-2H3,(H,12,13)/b11-4+
InChIKeyOKPPSMUQRDQTRN-NYYWCZLTSA-N
MW193.19 g/mol
LogP2.02
Rot. Bonds5

About 5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid

5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid (PubChem CID 167281625) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid
PubChem CID167281625
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid
SMILES[H]/N=C/C(CC(C)(C)C(F)F)C(=O)O
InChIInChI=1S/C8H13F2NO2/c1-8(2,7(9)10)3-5(4-11)6(12)13/h4-5,7,11H,3H2,1-2H3,(H,12,13)/b11-4+
InChIKeyOKPPSMUQRDQTRN-NYYWCZLTSA-N
XLogP2.02
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 52.02
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

(1R)-2,2-dimethyl-3-[(E)-trifluoromethoxyiminomethyl]cyclopropane-1-carboxylic acid
CID 88786056
trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid
CID 88786057
(1R)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid
CID 173443843
4-Imino-2-methyl-2-(trifluoromethyl)butanoic acid
CID 174558551
5,5,5-Trifluoro-2-methanimidoylpentanoic acid
CID 174704124
2-Methanimidoyl-4-methylpentanoic acid
CID 54087915
5-Imino-4-methylpentanoic acid
CID 54444861

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid?
The IUPAC name of 5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid (CID 167281625) is 5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid.
What is the SMILES notation for 5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid?
The canonical SMILES for 5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid is [H]/N=C/C(CC(C)(C)C(F)F)C(=O)O.
What is the InChIKey of 5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid?
The InChIKey is OKPPSMUQRDQTRN-NYYWCZLTSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-8(2,7(9)10)3-5(4-11)6(12)13/h4-5,7,11H,3H2,1-2H3,(H,12,13)/b11-4+.
What are the key properties of 5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid?
5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid has a molecular weight of 193.19 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid is sourced from PubChem (CID 167281625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).