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CAT: 0127-BUP05037-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05037-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2803367-68-0
Purity
=98%
Smiles
C(NNC1=CC=C(C(F)(F)F)C=C1)(=O)C2=CC3=C(C=N2)C=CC=C3

Chemical Information

N'-[4-(trifluoromethyl)phenyl]isoquinoline-3-carbohydrazide
CAS Number2803367-68-0
PubChem CID168510588
IUPAC NameN'-[4-(trifluoromethyl)phenyl]isoquinoline-3-carbohydrazide
Molecular FormulaC17H12F3N3O
Molecular Weight331.29
XLogP4.5
Topological Polar Surface Area54
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity435
SMILES
C1=CC=C2C=NC(=CC2=C1)C(=O)NNC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H12F3N3O/c18-17(19,20)13-5-7-14(8-6-13)22-23-16(24)15-9-11-3-1-2-4-12(11)10-21-15/h1-10,22H,(H,23,24)
InChIKey
VWWYHTOMBXKSRA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N'-[4-(trifluoromethyl)phenyl]isoquinoline-3-carbohydrazide
CAS: 2803367-68-0
CID: 168510588
Formula: C17H12F3N3O
MW: 331.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.29
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass331.09324650
Monoisotopic Mass331.09324650
Topological Polar Surface Area54 Ų
Heavy Atom Count24
Formal Charge0
Complexity435
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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