methyl 2-benzoyl-2-fluorobutanoate

C12H13FO3 — CID 169171309

IUPACmethyl 2-benzoyl-2-fluorobutanoate
SMILESCCC(F)(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C12H13FO3/c1-3-12(13,11(15)16-2)10(14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyJHUGXQZHOCHZGS-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.16
Rot. Bonds4

About methyl 2-benzoyl-2-fluorobutanoate

methyl 2-benzoyl-2-fluorobutanoate (PubChem CID 169171309) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is methyl 2-benzoyl-2-fluorobutanoate.

Molecular Properties

Compound Namemethyl 2-benzoyl-2-fluorobutanoate
PubChem CID169171309
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Namemethyl 2-benzoyl-2-fluorobutanoate
SMILESCCC(F)(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C12H13FO3/c1-3-12(13,11(15)16-2)10(14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyJHUGXQZHOCHZGS-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.16
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

2-benzoyl-2-fluorobutanoic acid
CID 57285727
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate
CID 174694704
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
methyl 2-amino-2-hydroxy-3-oxo-3-phenylpropanoate
CID 70380510
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
fluoro 2-benzoyl-2-methylbutanoate
CID 174667717
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
methyl 2-benzoyl-2-hydroxy-3-oxobutanoate
CID 59771887
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2,3,3,3-tetrafluoro-2-methoxy-1-phenylpropan-1-one
CID 101146953

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-2-fluorobutanoate?
The IUPAC name of methyl 2-benzoyl-2-fluorobutanoate (CID 169171309) is methyl 2-benzoyl-2-fluorobutanoate.
What is the SMILES notation for methyl 2-benzoyl-2-fluorobutanoate?
The canonical SMILES for methyl 2-benzoyl-2-fluorobutanoate is CCC(F)(C(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-2-fluorobutanoate?
The InChIKey is JHUGXQZHOCHZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-3-12(13,11(15)16-2)10(14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of methyl 2-benzoyl-2-fluorobutanoate?
methyl 2-benzoyl-2-fluorobutanoate has a molecular weight of 224.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-2-fluorobutanoate is sourced from PubChem (CID 169171309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).