ChemDB: Chemical Search
Download
Chemical ID: 5650647
Chemical ID:
5650647
Name [?]:
2-(3,5-difluorophenyl)-3-hydroxy-prop-2-enal
SMILES [?]:
c1c(cc(cc1F)F)C(=CO)C=O
InChi [?]:
InChI=1/C9H6F2O2/c10-8-1-6(2-9(11)3-8)7(4-12)5-13/h1-5,12H
InChi Info:
AuxInfo=1/0/N:1,3,5,10,12,2,9,6,4,7,8,11,13/E:(1,2)(8,9)(10,11)/rA:13nCCCCCCFFCCOCO/rB:s1;d2;s3;d4;d1s5;s6;s4;s2;w9;s10;s9;d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6F2O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.26662 |
Area: | 324.518 |
Solvation: | -4.84634 |
Coulombic: | -28.6725 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 184.14 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.14 |
LogP (Chemaxon): | 1.15 |
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 |
---|