diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate

C16H19F3O4Se — CID 12586995

IUPACdiethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate
SMILESCCOC(=O)C(CC([Se]c1ccccc1)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H19F3O4Se/c1-3-22-14(20)12(15(21)23-4-2)10-13(16(17,18)19)24-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3
InChIKeyDYZIRGRZLUEKMO-UHFFFAOYSA-N
MW411.28 g/mol
LogP2.50
Rot. Bonds8

About diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate

diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate (PubChem CID 12586995) has the molecular formula C16H19F3O4Se and a molecular weight of 411.28 g/mol. Its IUPAC name is diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate
PubChem CID12586995
Molecular FormulaC16H19F3O4Se
Molecular Weight411.28 g/mol
Exact Mass412.04
IUPAC Namediethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate
SMILESCCOC(=O)C(CC([Se]c1ccccc1)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H19F3O4Se/c1-3-22-14(20)12(15(21)23-4-2)10-13(16(17,18)19)24-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3
InChIKeyDYZIRGRZLUEKMO-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-fluoro-2-phenylselanylpropanedioate
CID 85650974
Ethyl 3-fluoro-3-methyl-2-phenylselanylbutanoate
CID 101483710
diethyl 2-[(E)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 134933157
diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 134933464
dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate
CID 135072368
dimethyl 2-[(E)-5-(2-fluorophenyl)pent-4-enyl]propanedioate
CID 135072369
Ethyl 2-fluoro-3-methyl-3-phenylselanylbutanoate
CID 139264968
Ethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate
CID 154713730
Ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate
CID 154714185
Bis(3-fluoropropyl) (R,E)-2-(4-phenylbut-3-en-2-yl)malonate
CID 177930851
Diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate
CID 11245691
Diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate
CID 11760759

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate?
The IUPAC name of diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate (CID 12586995) is diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate?
The canonical SMILES for diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate is CCOC(=O)C(CC([Se]c1ccccc1)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate?
The InChIKey is DYZIRGRZLUEKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4Se/c1-3-22-14(20)12(15(21)23-4-2)10-13(16(17,18)19)24-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate?
diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate has a molecular weight of 411.28 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate is sourced from PubChem (CID 12586995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).