methyl 2-(2,2,2-trifluoroacetyl)pentanoate

C8H11F3O3 — CID 11042055

IUPACmethyl 2-(2,2,2-trifluoroacetyl)pentanoate
SMILESCCCC(C(=O)OC)C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-4-5(7(13)14-2)6(12)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyXJUPRWAHFXNXDW-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-(2,2,2-trifluoroacetyl)pentanoate

methyl 2-(2,2,2-trifluoroacetyl)pentanoate (PubChem CID 11042055) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroacetyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroacetyl)pentanoate
PubChem CID11042055
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Namemethyl 2-(2,2,2-trifluoroacetyl)pentanoate
SMILESCCCC(C(=O)OC)C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-4-5(7(13)14-2)6(12)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyXJUPRWAHFXNXDW-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369
methyl (3S)-3-amino-2-hydroxyhexanoate;hydrochloride
CID 90189651
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate
CID 165483540
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
CID 139808891
methyl 2-aminopentanoate
CID 533890
methyl 2-hydroxypentanoate
CID 543619
methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58583629
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate
CID 72737807

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trifluoroacetyl)pentanoate?
The IUPAC name of methyl 2-(2,2,2-trifluoroacetyl)pentanoate (CID 11042055) is methyl 2-(2,2,2-trifluoroacetyl)pentanoate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroacetyl)pentanoate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroacetyl)pentanoate is CCCC(C(=O)OC)C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-(2,2,2-trifluoroacetyl)pentanoate?
The InChIKey is XJUPRWAHFXNXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-3-4-5(7(13)14-2)6(12)8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of methyl 2-(2,2,2-trifluoroacetyl)pentanoate?
methyl 2-(2,2,2-trifluoroacetyl)pentanoate has a molecular weight of 212.17 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trifluoroacetyl)pentanoate is sourced from PubChem (CID 11042055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).