ChemDB: Chemical Search
Download
Chemical ID: 7091417
Chemical ID:
7091417
Name [?]:
4-amino-2-(trifluoromethyl)benzenethiol
SMILES [?]:
c1cc(c(cc1N)C(F)(F)F)S
InChi [?]:
InChI=1/C7H6F3NS/c8-7(9,10)5-3-4(11)1-2-6(5)12/h1-3,12H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,5,6,4,3,8,9,10,11,7,12/E:(8,9,10)/rA:12nCCCCCCNCFFFS/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s8;s8;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6F3NS |
All Atoms: | 18 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.04779 |
Area: | 308.163 |
Solvation: | -1.6563 |
Coulombic: | -37.274 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 193.19 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.04 |
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 |
---|