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ent-Efinaconazole

CAT: 0572-TRC-E435075-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E435075-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
164650-45-7
Synonyms
(αS,βS)-α-(2,4-Difluorophenyl)-β-methyl-4-methylene-α-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidineethanol; [S-(R*,R*)]-α-(2,4-Difluorophenyl)-β-methyl-4-methylene-α-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidineethanol
Hazard Statement
No Data Available
Smiles
FC1=C(C=CC(F)=C1)[C@@](O)([C@H](C)N2CCC(CC2)=C)CN3N=CN=C3
Molecular Formula
C18H22F2N4O
Molecular Weight
348.39
InChI
InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m0/s1
Additionnal Information
IUPAC name: (2S,3S)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

Chemical Information

ent-Efinaconazole
CAS Number164650-45-7
PubChem CID15872413
IUPAC Name(2S,3S)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Molecular FormulaC18H22F2N4O
Molecular Weight348.4
XLogP2
Topological Polar Surface Area54.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity470
SMILES
C[C@@H]([C@@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC(=C)CC3
InChI
InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m0/s1
InChIKey
NFEZZTICAUWDHU-KSSFIOAISA-N
Chemical Structure
2D Structure
2D structure of ent-Efinaconazole
CAS: 164650-45-7
CID: 15872413
Formula: C18H22F2N4O
MW: 348.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.4
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass348.17616766
Monoisotopic Mass348.17616766
Topological Polar Surface Area54.2 Ų
Heavy Atom Count25
Formal Charge0
Complexity470
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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