methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate

C13H13F3O3 — CID 63900904

IUPACmethyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
SMILESCOC(=O)CCC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c1-19-12(18)6-5-11(17)8-9-3-2-4-10(7-9)13(14,15)16/h2-4,7H,5-6,8H2,1H3
InChIKeyBFAXCIZKZWTAJR-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.77
Rot. Bonds5

About methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate

methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate (PubChem CID 63900904) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
PubChem CID63900904
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Namemethyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
SMILESCOC(=O)CCC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c1-19-12(18)6-5-11(17)8-9-3-2-4-10(7-9)13(14,15)16/h2-4,7H,5-6,8H2,1H3
InChIKeyBFAXCIZKZWTAJR-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
4-(tert-butylamino)-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 116557886
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116589424
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
ethoxy-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phosphinic acid
CID 87761081
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate (CID 63900904) is methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate is COC(=O)CCC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is BFAXCIZKZWTAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-19-12(18)6-5-11(17)8-9-3-2-4-10(7-9)13(14,15)16/h2-4,7H,5-6,8H2,1H3.
What are the key properties of methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate?
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 274.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 63900904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).