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NADH-IN-1

CAT: 0607-BA7625-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7625-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1432445-15-2
Form
A solid
Molecular Formula
C19H21F3N2OS
Molecular Weight
382.44
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Nadh-IN-1
CAS Number1432445-15-2
PubChem CID71519596
IUPAC Name4-thiophen-2-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
Molecular FormulaC19H21F3N2OS
Molecular Weight382.4
XLogP4.2
Topological Polar Surface Area51.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity458
SMILES
C1CN(CCN1C2=CC=C(C=C2)C(F)(F)F)C(=O)CCCC3=CC=CS3
InChI
InChI=1S/C19H21F3N2OS/c20-19(21,22)15-6-8-16(9-7-15)23-10-12-24(13-11-23)18(25)5-1-3-17-4-2-14-26-17/h2,4,6-9,14H,1,3,5,10-13H2
InChIKey
KJARPKCKZJCRAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nadh-IN-1
CAS: 1432445-15-2
CID: 71519596
Formula: C19H21F3N2OS
MW: 382.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight382.4
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass382.13266896
Monoisotopic Mass382.13266896
Topological Polar Surface Area51.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity458
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