methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate

C7H10F3NO2 — CID 174700289

IUPACmethyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate
SMILES[H]/N=C/CC(C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-6(3-4-11,5(12)13-2)7(8,9)10/h4,11H,3H2,1-2H3/b11-4+
InChIKeyBOOYLNSXKBZHHH-NYYWCZLTSA-N
MW197.16 g/mol
LogP1.77
Rot. Bonds3

About methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate

methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 174700289) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate
PubChem CID174700289
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Namemethyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate
SMILES[H]/N=C/CC(C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-6(3-4-11,5(12)13-2)7(8,9)10/h4,11H,3H2,1-2H3/b11-4+
InChIKeyBOOYLNSXKBZHHH-NYYWCZLTSA-N
XLogP1.77
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate (CID 174700289) is methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate is [H]/N=C/CC(C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is BOOYLNSXKBZHHH-NYYWCZLTSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-6(3-4-11,5(12)13-2)7(8,9)10/h4,11H,3H2,1-2H3/b11-4+.
What are the key properties of methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate?
methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 197.16 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 174700289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).