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

C7H11ClF3NO2 — CID 174700288

IUPACmethyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride
SMILESCl.[H]/N=C/CC(C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H10F3NO2.ClH/c1-6(3-4-11,5(12)13-2)7(8,9)10;/h4,11H,3H2,1-2H3;1H/b11-4+;
InChIKeyRNADLANYXFCMLJ-SODSUQDMSA-N
MW233.62 g/mol
LogP2.19
Rot. Bonds3

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

methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride (PubChem CID 174700288) has the molecular formula C7H11ClF3NO2 and a molecular weight of 233.62 g/mol. Its IUPAC name is methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride
PubChem CID174700288
Molecular FormulaC7H11ClF3NO2
Molecular Weight233.62 g/mol
Exact Mass233.04
IUPAC Namemethyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride
SMILESCl.[H]/N=C/CC(C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H10F3NO2.ClH/c1-6(3-4-11,5(12)13-2)7(8,9)10;/h4,11H,3H2,1-2H3;1H/b11-4+;
InChIKeyRNADLANYXFCMLJ-SODSUQDMSA-N
XLogP2.19
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 52.19
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;hydrochloride?
The IUPAC name of methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride (CID 174700288) is methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride.
What is the SMILES notation for methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride?
The canonical SMILES for methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is RNADLANYXFCMLJ-SODSUQDMSA-N. The full InChI is InChI=1S/C7H10F3NO2.ClH/c1-6(3-4-11,5(12)13-2)7(8,9)10;/h4,11H,3H2,1-2H3;1H/b11-4+;.
What are the key properties of methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride?
methyl 4-imino-2-methyl-2-(trifluoromethyl)butanoate;hydrochloride has a molecular weight of 233.62 g/mol, XLogP of 2.19, 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;hydrochloride is sourced from PubChem (CID 174700288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).