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Compound Fr14062

CAT: 0013-GTR19270026-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270026-02Size:25 mg
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Description
Compound Fr14062, with CAS No. 677749-94-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr14062 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
677749-94-9
Smiles
FC (F) (F) C1=CC=C (N2CCOCC2) C (=C1) C#N
Molecular Formula
C12H11F3N2O
Molecular Weight
256.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Morpholino-5-(trifluoromethyl)benzonitrile
CAS Number677749-94-9
PubChem CID18525886
IUPAC Name2-morpholin-4-yl-5-(trifluoromethyl)benzonitrile
Molecular FormulaC12H11F3N2O
Molecular Weight256.22
XLogP2.3
Topological Polar Surface Area36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity330
SMILES
C1COCCN1C2=C(C=C(C=C2)C(F)(F)F)C#N
InChI
InChI=1S/C12H11F3N2O/c13-12(14,15)10-1-2-11(9(7-10)8-16)17-3-5-18-6-4-17/h1-2,7H,3-6H2
InChIKey
YHQPZJVNJDVPDB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Morpholino-5-(trifluoromethyl)benzonitrile
CAS: 677749-94-9
CID: 18525886
Formula: C12H11F3N2O
MW: 256.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.22
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass256.08234746
Monoisotopic Mass256.08234746
Topological Polar Surface Area36.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity330
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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GTR19270061-01Compound Fr14260

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