ChemDB: Chemical Search
Download
Chemical ID: 7044027
Chemical ID:
7044027
Name [?]:
sec-butyl 2,3,4,5,6-pentafluorobenzoate
SMILES [?]:
CCC(C)OC(=O)c1c(c(c(c(c1F)F)F)F)F
InChi [?]:
InChI=1/C11H9F5O2/c1-3-4(2)18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,3,8,9,13,10,12,11,6,18,14,17,15,16,7,5/E:(6,7)(8,9)(12,13)(14,15)/rA:18cCCCCOCOCCCCCCFFFFF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s12;s11;s10;s9;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9F5O2 |
All Atoms: | 27 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.83903 |
Area: | 396.247 |
Solvation: | -6.06714 |
Coulombic: | -31.4165 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.18 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.52 |
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 |
---|