ChemDB: Chemical Search
Download
Chemical ID: 5012497
Chemical ID:
5012497
Name [?]:
2-[3-(trifluoromethyl)phenyl]azepane
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)C2CCCCCN2
InChi [?]:
InChI=1/C13H16F3N/c14-13(15,16)11-6-4-5-10(9-11)12-7-2-1-3-8-17-12/h4-6,9,12,17H,1-3,7-8H2
InChi Info:
AuxInfo=1/0/N:14,13,15,1,2,6,12,16,4,3,5,11,7,8,9,10,17/E:(14,15,16)/rA:17cCCCCCCCFFFCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;s12;s13;s14;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16F3N |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.34095 |
Area: | 391.808 |
Solvation: | -1.45424 |
Coulombic: | -29.7218 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 243.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.64 |
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 |
---|