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Brifentanil hydrochloride

CAT: 0931-T26362-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T26362-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
117268-95-8
Target
Others
Related Pathways
Others
Bioactivity
Brifentanil hydrochloride is a potent narcotic analgesic.
Smiles
Cl.CCn1nnn(CCN2CC[C@H]([C@@H](C)C2)N(C(=O)COC)c2ccccc2F)c1=O
Molecular Formula
C20H30ClFN6O3
Molecular Weight
456.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Brifentanil Hydrochloride

See also: Brifentanil (has active moiety).

CAS Number117268-95-8
PubChem CID46174071
IUPAC NameN-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide;hydrochloride
Molecular FormulaC20H30ClFN6O3
Molecular Weight456.9
Topological Polar Surface Area81.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity636
SMILES
CCN1C(=O)N(N=N1)CCN2CC[C@H]([C@H](C2)C)N(C3=CC=CC=C3F)C(=O)COC.Cl
InChI
InChI=1S/C20H29FN6O3.ClH/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21;/h5-8,15,17H,4,9-14H2,1-3H3;1H/t15-,17+;/m0./s1
InChIKey
VHXNDLUDRKRBCQ-KPVRICSOSA-N
Chemical Structure
2D Structure
2D structure of Brifentanil Hydrochloride
CAS: 117268-95-8
CID: 46174071
Formula: C20H30ClFN6O3
MW: 456.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass456.2051947
Monoisotopic Mass456.2051947
Topological Polar Surface Area81.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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