propan-2-yl 3-imino-2-(trifluoromethyl)butanoate

C8H12F3NO2 — CID 54144597

IUPACpropan-2-yl 3-imino-2-(trifluoromethyl)butanoate
SMILES[H]/N=C(\C)C(C(=O)OC(C)C)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-4(2)14-7(13)6(5(3)12)8(9,10)11/h4,6,12H,1-3H3/b12-5+
InChIKeyODLNGVKRGAUIBB-LFYBBSHMSA-N
MW211.18 g/mol
LogP2.16
Rot. Bonds3

About propan-2-yl 3-imino-2-(trifluoromethyl)butanoate

propan-2-yl 3-imino-2-(trifluoromethyl)butanoate (PubChem CID 54144597) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is propan-2-yl 3-imino-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-imino-2-(trifluoromethyl)butanoate
PubChem CID54144597
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namepropan-2-yl 3-imino-2-(trifluoromethyl)butanoate
SMILES[H]/N=C(\C)C(C(=O)OC(C)C)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-4(2)14-7(13)6(5(3)12)8(9,10)11/h4,6,12H,1-3H3/b12-5+
InChIKeyODLNGVKRGAUIBB-LFYBBSHMSA-N
XLogP2.16
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 52.16
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 propan-2-yl 3-imino-2-(trifluoromethyl)butanoate?
The IUPAC name of propan-2-yl 3-imino-2-(trifluoromethyl)butanoate (CID 54144597) is propan-2-yl 3-imino-2-(trifluoromethyl)butanoate.
What is the SMILES notation for propan-2-yl 3-imino-2-(trifluoromethyl)butanoate?
The canonical SMILES for propan-2-yl 3-imino-2-(trifluoromethyl)butanoate is [H]/N=C(\C)C(C(=O)OC(C)C)C(F)(F)F.
What is the InChIKey of propan-2-yl 3-imino-2-(trifluoromethyl)butanoate?
The InChIKey is ODLNGVKRGAUIBB-LFYBBSHMSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-4(2)14-7(13)6(5(3)12)8(9,10)11/h4,6,12H,1-3H3/b12-5+.
What are the key properties of propan-2-yl 3-imino-2-(trifluoromethyl)butanoate?
propan-2-yl 3-imino-2-(trifluoromethyl)butanoate has a molecular weight of 211.18 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-imino-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 54144597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).