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MYCi361 10mg

CAT: 0628-A22431-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A22431-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2289690-31-7

Chemical Information

6-((4-chlorobenzyl)oxy)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-ol
CAS Number2289690-31-7
PubChem CID139600319
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
Molecular FormulaC26H16ClF9N2O2
Molecular Weight594.9
XLogP7.9
Topological Polar Surface Area47.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity812
SMILES
CN1C(=CC(=N1)C(F)(F)F)C2=C(C(=C(C=C2)OCC3=CC=C(C=C3)Cl)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C26H16ClF9N2O2/c1-38-19(11-21(37-38)26(34,35)36)18-6-7-20(40-12-13-2-4-17(27)5-3-13)22(23(18)39)14-8-15(24(28,29)30)10-16(9-14)25(31,32)33/h2-11,39H,12H2,1H3
InChIKey
CKLCWLSEYDDTCN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-((4-chlorobenzyl)oxy)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-ol
CAS: 2289690-31-7
CID: 139600319
Formula: C26H16ClF9N2O2
MW: 594.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.9
XLogP37.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass594.0756589
Monoisotopic Mass594.0756589
Topological Polar Surface Area47.3 Ų
Heavy Atom Count40
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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