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TMDJ-035

CAT: 0607-BA6586-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6586-50Size:50 mg
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CAS Number
2681302-83-8
Form
A solid
Molecular Formula
C16H12F3N5O
Molecular Weight
347.29
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

2-[5-(3,5-difluorophenyl)tetrazol-2-yl]-N-(4-fluorophenyl)-N-methylacetamide
CAS Number2681302-83-8
PubChem CID169450740
IUPAC Name2-[5-(3,5-difluorophenyl)tetrazol-2-yl]-N-(4-fluorophenyl)-N-methylacetamide
Molecular FormulaC16H12F3N5O
Molecular Weight347.29
XLogP3.3
Topological Polar Surface Area63.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity453
SMILES
CN(C1=CC=C(C=C1)F)C(=O)CN2N=C(N=N2)C3=CC(=CC(=C3)F)F
InChI
InChI=1S/C16H12F3N5O/c1-23(14-4-2-11(17)3-5-14)15(25)9-24-21-16(20-22-24)10-6-12(18)8-13(19)7-10/h2-8H,9H2,1H3
InChIKey
IRUXEBHABFUBKY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[5-(3,5-difluorophenyl)tetrazol-2-yl]-N-(4-fluorophenyl)-N-methylacetamide
CAS: 2681302-83-8
CID: 169450740
Formula: C16H12F3N5O
MW: 347.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight347.29
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass347.09939451
Monoisotopic Mass347.09939451
Topological Polar Surface Area63.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity453
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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