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(S) -Fluralaner

CAT: 1596-AR-F10512-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F10512-02Size:25 Units
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CAS Number
1122022-02-9
Molecular Formula
C22H17Cl2F6N3O3
Molecular Weight
556.29
API Name
Fluralaner

Chemical Information

Fluralaner, (S)-
CAS Number1122022-02-9
PubChem CID54671401
IUPAC Name4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
Molecular FormulaC22H17Cl2F6N3O3
Molecular Weight556.3
XLogP5.6
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity846
SMILES
CC1=C(C=CC(=C1)C2=NO[C@@](C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F
InChI
InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)/t20-/m0/s1
InChIKey
MLBZKOGAMRTSKP-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Fluralaner, (S)-
CAS: 1122022-02-9
CID: 54671401
Formula: C22H17Cl2F6N3O3
MW: 556.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.3
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass555.0551158
Monoisotopic Mass555.0551158
Topological Polar Surface Area79.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity846
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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