propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate

C10H16F3NO2 — CID 162253403

IUPACpropan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
SMILESCC(C)OC(=O)/C(=N/CC(F)(F)F)C(C)C
InChIInChI=1S/C10H16F3NO2/c1-6(2)8(9(15)16-7(3)4)14-5-10(11,12)13/h6-7H,5H2,1-4H3/b14-8+
InChIKeyKIRZYLNLQDUZIM-RIYZIHGNSA-N
MW239.24 g/mol
LogP2.60
Rot. Bonds4

About propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate

propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate (PubChem CID 162253403) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
PubChem CID162253403
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Namepropan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
SMILESCC(C)OC(=O)/C(=N/CC(F)(F)F)C(C)C
InChIInChI=1S/C10H16F3NO2/c1-6(2)8(9(15)16-7(3)4)14-5-10(11,12)13/h6-7H,5H2,1-4H3/b14-8+
InChIKeyKIRZYLNLQDUZIM-RIYZIHGNSA-N
XLogP2.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(Propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-5-one
CID 14290091
Propan-2-yl 4,4,4-trifluoro-3-methyliminobutanoate
CID 53773276
Ethyl 3-ethylimino-4,4,4-trifluorobutanoate
CID 83401125
4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87930081
Ethyl 4,4,4-trifluoro-3-propyliminobutanoate
CID 118376946
Carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
CID 162253402
5(2H)-Oxazolone, 4-(1-methylethyl)-2-(1,1,2,2-tetrafluoroethyl)-
CID 71366180
(2S)-4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
CID 97184458
(2R)-4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
CID 97184459
(1-Methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium
CID 162612458
Propan-2-yl 3-methyl-2-methyliminobutanoate
CID 123174575
Propan-2-yl 2-propyliminobutanoate
CID 137477335

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate?
The IUPAC name of propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate (CID 162253403) is propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate?
The canonical SMILES for propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate is CC(C)OC(=O)/C(=N/CC(F)(F)F)C(C)C.
What is the InChIKey of propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate?
The InChIKey is KIRZYLNLQDUZIM-RIYZIHGNSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-6(2)8(9(15)16-7(3)4)14-5-10(11,12)13/h6-7H,5H2,1-4H3/b14-8+.
What are the key properties of propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate?
propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate has a molecular weight of 239.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate is sourced from PubChem (CID 162253403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).