carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate

C11H16F3NO4 — CID 162253402

IUPACcarbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
SMILESCC(C)OC(=O)/C(=N/CC(F)(F)F)C(C)C.O=C=O
InChIInChI=1S/C10H16F3NO2.CO2/c1-6(2)8(9(15)16-7(3)4)14-5-10(11,12)13;2-1-3/h6-7H,5H2,1-4H3;/b14-8+;
InChIKeyZYGYZHQYZJOCOL-XHIXCECLSA-N
MW283.25 g/mol
LogP2.01
Rot. Bonds4

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

carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate (PubChem CID 162253402) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate.

Molecular Properties

Compound Namecarbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
PubChem CID162253402
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Namecarbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
SMILESCC(C)OC(=O)/C(=N/CC(F)(F)F)C(C)C.O=C=O
InChIInChI=1S/C10H16F3NO2.CO2/c1-6(2)8(9(15)16-7(3)4)14-5-10(11,12)13;2-1-3/h6-7H,5H2,1-4H3;/b14-8+;
InChIKeyZYGYZHQYZJOCOL-XHIXCECLSA-N
XLogP2.01
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87930081
bis(4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87930082
Propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
CID 162253403
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
Propan-2-yl 3-methyl-2-methyliminobutanoate
CID 123174575
Carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate
CID 161181448
Propan-2-yl 2-butylimino-3-methylbutanoate
CID 161181449
Carbon dioxide;propan-2-yl 2-cyclopropylimino-3-methylbutanoate
CID 161694993

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate?
The IUPAC name of carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate (CID 162253402) is carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate.
What is the SMILES notation for carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate?
The canonical SMILES for carbon dioxide;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.O=C=O.
What is the InChIKey of carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate?
The InChIKey is ZYGYZHQYZJOCOL-XHIXCECLSA-N. The full InChI is InChI=1S/C10H16F3NO2.CO2/c1-6(2)8(9(15)16-7(3)4)14-5-10(11,12)13;2-1-3/h6-7H,5H2,1-4H3;/b14-8+;.
What are the key properties of carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate?
carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate has a molecular weight of 283.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate is sourced from PubChem (CID 162253402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).