4-imino-2-methyl-2-(trifluoromethyl)butanoic acid

C6H8F3NO2 — CID 174558551

IUPAC4-imino-2-methyl-2-(trifluoromethyl)butanoic acid
SMILES[H]/N=C/CC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-5(2-3-10,4(11)12)6(7,8)9/h3,10H,2H2,1H3,(H,11,12)/b10-3+
InChIKeyPCBZKTFVVZYXCH-XCVCLJGOSA-N
MW183.13 g/mol
LogP1.68
Rot. Bonds3

About 4-imino-2-methyl-2-(trifluoromethyl)butanoic acid

4-imino-2-methyl-2-(trifluoromethyl)butanoic acid (PubChem CID 174558551) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 4-imino-2-methyl-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4-imino-2-methyl-2-(trifluoromethyl)butanoic acid
PubChem CID174558551
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name4-imino-2-methyl-2-(trifluoromethyl)butanoic acid
SMILES[H]/N=C/CC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-5(2-3-10,4(11)12)6(7,8)9/h3,10H,2H2,1H3,(H,11,12)/b10-3+
InChIKeyPCBZKTFVVZYXCH-XCVCLJGOSA-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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Related Compounds

(2S)-4,4,4-trifluoro-2-methanimidoylbutanoic acid
CID 129067991
5,5-Difluoro-2-methanimidoyl-4,4-dimethylpentanoic acid
CID 167281625
3-Fluoro-4-hydroxyimino-2,2-dimethylbutanoic acid
CID 173251878
2-Fluoro-4-hydroxyimino-3,3-dimethylbutanoic acid
CID 173251918
(2R)-4-fluoro-2-methanimidoylbutanoic acid
CID 174455698
4-Fluoro-2-methanimidoylbutanoic acid
CID 174581130
2-(Fluoromethyl)-4-iminobutanoic acid
CID 174649109
Methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride
CID 174700288
4,4,4-Trifluoro-2-(2-iminoethyl)butanoic acid
CID 174784444
Methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate
CID 174700289
2-Methanimidoyl-3,3-dimethylbutanoic acid
CID 91176242
2-Methanimidoyl-2-methylbutanoic acid
CID 143253230

Frequently Asked Questions

What is the IUPAC name of 4-imino-2-methyl-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 4-imino-2-methyl-2-(trifluoromethyl)butanoic acid (CID 174558551) is 4-imino-2-methyl-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4-imino-2-methyl-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4-imino-2-methyl-2-(trifluoromethyl)butanoic acid is [H]/N=C/CC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 4-imino-2-methyl-2-(trifluoromethyl)butanoic acid?
The InChIKey is PCBZKTFVVZYXCH-XCVCLJGOSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-5(2-3-10,4(11)12)6(7,8)9/h3,10H,2H2,1H3,(H,11,12)/b10-3+.
What are the key properties of 4-imino-2-methyl-2-(trifluoromethyl)butanoic acid?
4-imino-2-methyl-2-(trifluoromethyl)butanoic 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 4-imino-2-methyl-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 174558551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).