ChemDB: Chemical Search
Download
Chemical ID: 4117172
Chemical ID:
4117172
Name [?]:
3-(trifluoromethoxy)benzonitrile
SMILES [?]:
c1cc(cc(c1)OC(F)(F)F)C#N
InChi [?]:
InChI=1/C8H4F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H
InChi Info:
AuxInfo=1/0/N:1,2,6,4,12,3,5,8,9,10,11,13,7/E:(9,10,11)/rA:13nCCCCCCOCFFFCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s8;s8;s3;t12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H4F3NO |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.54326 |
Area: | 317.857 |
Solvation: | -1.40318 |
Coulombic: | -36.1216 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 187.119 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.52 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|