methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate

C11H7ClF4O3 — CID 124563395

IUPACmethyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)[C@@H](Cl)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF4O3/c1-19-10(18)9(17)8(12)5-2-6(11(14,15)16)4-7(13)3-5/h2-4,8H,1H3/t8-/m0/s1
InChIKeyMBNOEXGGOGKJNK-QMMMGPOBSA-N
MW298.62 g/mol
LogP2.87
Rot. Bonds3

About methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate

methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate (PubChem CID 124563395) has the molecular formula C11H7ClF4O3 and a molecular weight of 298.62 g/mol. Its IUPAC name is methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
PubChem CID124563395
Molecular FormulaC11H7ClF4O3
Molecular Weight298.62 g/mol
Exact Mass298.00
IUPAC Namemethyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)[C@@H](Cl)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF4O3/c1-19-10(18)9(17)8(12)5-2-6(11(14,15)16)4-7(13)3-5/h2-4,8H,1H3/t8-/m0/s1
InChIKeyMBNOEXGGOGKJNK-QMMMGPOBSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.62
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide
CID 115350528
methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate
CID 81440971
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone
CID 115350534
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351334
2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 146008732
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 79021468
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 115351240
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351279
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294442

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate?
The IUPAC name of methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate (CID 124563395) is methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate.
What is the SMILES notation for methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate?
The canonical SMILES for methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate is COC(=O)C(=O)[C@@H](Cl)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate?
The InChIKey is MBNOEXGGOGKJNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H7ClF4O3/c1-19-10(18)9(17)8(12)5-2-6(11(14,15)16)4-7(13)3-5/h2-4,8H,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate?
methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate has a molecular weight of 298.62 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate is sourced from PubChem (CID 124563395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).