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CAT: 0926-FS76599-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FS76599-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1313019-65-6
Synonyms
N-[4-Chloro-3- (trifluoromethyl) phenyl]-N?-[4- (4-cyanophenoxy) phenyl]-urea
MDL Number
MFCD27665015
Smiles
FC (F) (F) c1cc (NC (=O) Nc2ccc (Oc3ccc (cc3) C#N) cc2) ccc1Cl
Molecular Formula
C21H13ClF3N3O2
Molecular Weight
431.79 g/mol
Controlled
No

Chemical Information

1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-(4-cyanophenoxy)phenyl)urea
CAS Number1313019-65-6
PubChem CID53327725
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)phenyl]urea
Molecular FormulaC21H13ClF3N3O2
Molecular Weight431.8
XLogP6
Topological Polar Surface Area74.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity623
SMILES
C1=CC(=CC=C1C#N)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C21H13ClF3N3O2/c22-19-10-5-15(11-18(19)21(23,24)25)28-20(29)27-14-3-8-17(9-4-14)30-16-6-1-13(12-26)2-7-16/h1-11H,(H2,27,28,29)
InChIKey
HVPZDXDXIQZKHU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-(4-cyanophenoxy)phenyl)urea
CAS: 1313019-65-6
CID: 53327725
Formula: C21H13ClF3N3O2
MW: 431.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.8
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass431.0648388
Monoisotopic Mass431.0648388
Topological Polar Surface Area74.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity623
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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