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Carfentrazone Ethyl-d5

CAT: 0572-TRC-C183456-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C183456-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2140327-60-0
Synonyms
Carfentrazone Ethyl-d5; Carfentrazone Ethyl D5 (ethyl D5)
Hazard Statement
Very toxic to aquatic life; UN number: UN3082; Packing Group: III
Smiles
[2H]C([2H])([2H])C([2H])([2H])OC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl
Molecular Formula
C15 D5 H9 Cl2 F3 N3 O3
Molecular Weight
417.222
InChI
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3/i1D3,3D2
Additionnal Information
IUPAC name: 1,1,2,2,2-pentadeuterioethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ethyl-d5 2-chloro-3-(2-chloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)-4-fluoro-phenyl)propionate
CAS Number2140327-60-0
PubChem CID124202461
IUPAC Name1,1,2,2,2-pentadeuterioethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
Molecular FormulaC15H14Cl2F3N3O3
Molecular Weight417.2
XLogP4
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity582
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl
InChI
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3/i1D3,3D2
InChIKey
MLKCGVHIFJBRCD-WNWXXORZSA-N
Chemical Structure
2D Structure
2D structure of Ethyl-d5 2-chloro-3-(2-chloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)-4-fluoro-phenyl)propionate
CAS: 2140327-60-0
CID: 124202461
Formula: C15H14Cl2F3N3O3
MW: 417.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.2
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass416.0678149
Monoisotopic Mass416.0678149
Topological Polar Surface Area62.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity582
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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