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Efinaconazole Impurity 90

CAT: 1299-RM-E061490-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E061490-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
241479-71-0
Synonyms
(3R) -2- (2,5-difluorophenyl) -3- ((tetrahydro-2H-pyran-2-yl) oxy) -1- (1H-1,2,4-triazol-1-yl) butan-2-ol
Molecular Formula
C17H21F2N3O3
Molecular Weight
353.37
Target Alternative Name
Efinaconazole

Chemical Information

(3R)-2-(2,5-difluorophenyl)-3-(3,4,5,6-tetrahydro-2H-pyran-2-yloxy)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
CAS Number241479-71-0
PubChem CID9928483
IUPAC Name(3R)-2-(2,5-difluorophenyl)-3-(oxan-2-yloxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
Molecular FormulaC17H21F2N3O3
Molecular Weight353.36
XLogP2
Topological Polar Surface Area69.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity434
SMILES
C[C@H](C(CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O)OC3CCCCO3
InChI
InChI=1S/C17H21F2N3O3/c1-12(25-16-4-2-3-7-24-16)17(23,9-22-11-20-10-21-22)14-8-13(18)5-6-15(14)19/h5-6,8,10-12,16,23H,2-4,7,9H2,1H3/t12-,16?,17?/m1/s1
InChIKey
BTKBSLSOTARAOZ-AXOLYNHLSA-N
Chemical Structure
2D Structure
2D structure of (3R)-2-(2,5-difluorophenyl)-3-(3,4,5,6-tetrahydro-2H-pyran-2-yloxy)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
CAS: 241479-71-0
CID: 9928483
Formula: C17H21F2N3O3
MW: 353.36
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight353.36
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass353.15509786
Monoisotopic Mass353.15509786
Topological Polar Surface Area69.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity434
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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