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3-Ethyl Haloperidol-d4

CAT: 0572-TRC-E918702-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E918702-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1794883-80-9
Hazard Statement
No Data Available
Smiles
[2H]c1c([2H])c(c([2H])c([2H])c1Cl)C2(O)CCN(CCCC(=O)c3ccc(F)c(CC)c3)CC2
Molecular Formula
C23 D4 H23 Cl F N O2
Molecular Weight
407.942
InChI
InChI=1S/C23H27ClFNO2/c1-2-17-16-18(5-10-21(17)25)22(27)4-3-13-26-14-11-23(28,12-15-26)19-6-8-20(24)9-7-19/h5-10,16,28H,2-4,11-15H2,1H3/i6D,7D,8D,9D
Additionnal Information
IUPAC name: 4-[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-4-hydroxypiperidin-1-yl]-1-(3-ethyl-4-fluorophenyl)butan-1-one
Shipping Conditions
Room Temperature

Chemical Information

3-Ethyl Haloperidol-d4
CAS Number1794883-80-9
PubChem CID71316598
IUPAC Name4-[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-4-hydroxypiperidin-1-yl]-1-(3-ethyl-4-fluorophenyl)butan-1-one
Molecular FormulaC23H27ClFNO2
Molecular Weight407.9
XLogP4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity501
SMILES
[2H]C1=C(C(=C(C(=C1C2(CCN(CC2)CCCC(=O)C3=CC(=C(C=C3)F)CC)O)[2H])[2H])Cl)[2H]
InChI
InChI=1S/C23H27ClFNO2/c1-2-17-16-18(5-10-21(17)25)22(27)4-3-13-26-14-11-23(28,12-15-26)19-6-8-20(24)9-7-19/h5-10,16,28H,2-4,11-15H2,1H3/i6D,7D,8D,9D
InChIKey
QITPBBUJMSLKPO-YKVCKAMESA-N
Chemical Structure
2D Structure
2D structure of 3-Ethyl Haloperidol-d4
CAS: 1794883-80-9
CID: 71316598
Formula: C23H27ClFNO2
MW: 407.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.9
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass407.1965419
Monoisotopic Mass407.1965419
Topological Polar Surface Area40.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity501
Isotope Atom Count4
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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