dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate

C16H14F6O5 — CID 134957298

IUPACdimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](CC=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H14F6O5/c1-26-13(24)12(14(25)27-2)11(3-4-23)8-5-9(15(17,18)19)7-10(6-8)16(20,21)22/h4-7,11-12H,3H2,1-2H3/t11-/m1/s1
InChIKeyMHZLQCHRYZUEKM-LLVKDONJSA-N
MW400.27 g/mol
LogP3.36
Rot. Bonds6

About dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate

dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate (PubChem CID 134957298) has the molecular formula C16H14F6O5 and a molecular weight of 400.27 g/mol. Its IUPAC name is dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate
PubChem CID134957298
Molecular FormulaC16H14F6O5
Molecular Weight400.27 g/mol
Exact Mass400.07
IUPAC Namedimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](CC=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H14F6O5/c1-26-13(24)12(14(25)27-2)11(3-4-23)8-5-9(15(17,18)19)7-10(6-8)16(20,21)22/h4-7,11-12H,3H2,1-2H3/t11-/m1/s1
InChIKeyMHZLQCHRYZUEKM-LLVKDONJSA-N
XLogP3.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate
CID 132581171
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate
CID 86603441
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
CID 89293959
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
methyl 2-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108717
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate (CID 134957298) is dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](CC=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate?
The InChIKey is MHZLQCHRYZUEKM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14F6O5/c1-26-13(24)12(14(25)27-2)11(3-4-23)8-5-9(15(17,18)19)7-10(6-8)16(20,21)22/h4-7,11-12H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate?
dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate has a molecular weight of 400.27 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate is sourced from PubChem (CID 134957298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).