methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate

C13H12ClF3O3 — CID 146009587

IUPACmethyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H12ClF3O3/c1-20-12(19)4-2-3-11(18)9-7-8(13(15,16)17)5-6-10(9)14/h5-7H,2-4H2,1H3
InChIKeyYXSPNGUGNXLOSK-UHFFFAOYSA-N
MW308.68 g/mol
LogP3.88
Rot. Bonds5

About methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate

methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate (PubChem CID 146009587) has the molecular formula C13H12ClF3O3 and a molecular weight of 308.68 g/mol. Its IUPAC name is methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
PubChem CID146009587
Molecular FormulaC13H12ClF3O3
Molecular Weight308.68 g/mol
Exact Mass308.04
IUPAC Namemethyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H12ClF3O3/c1-20-12(19)4-2-3-11(18)9-7-8(13(15,16)17)5-6-10(9)14/h5-7H,2-4H2,1H3
InChIKeyYXSPNGUGNXLOSK-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
CID 146009577
methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 82550609
methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate
CID 82550932
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146008638
methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
CID 76857262
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787
1-(5-tert-butyl-2-chlorophenyl)pentan-1-one
CID 83988564
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate?
The IUPAC name of methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate (CID 146009587) is methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate is COC(=O)CCCC(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate?
The InChIKey is YXSPNGUGNXLOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O3/c1-20-12(19)4-2-3-11(18)9-7-8(13(15,16)17)5-6-10(9)14/h5-7H,2-4H2,1H3.
What are the key properties of methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate?
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate has a molecular weight of 308.68 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate is sourced from PubChem (CID 146009587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).