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Chemical ID: 4696463
Chemical ID:
4696463
Name [?]:
None
SMILES [?]:
c1cc2c(cc1C(F)(F)F)N3CCCC3CN2
InChi [?]:
InChI=1/C12H13F3N2/c13-12(14,15)8-3-4-10-11(6-8)17-5-1-2-9(17)7-16-10/h3-4,6,9,16H,1-2,5,7H2
InChi Info:
AuxInfo=1/0/N:13,14,1,2,12,5,16,6,15,3,4,7,8,9,10,17,11/E:(13,14,15)/rA:17cCCCCCCCFFFNCCCCCN/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;s12;s13;s11s14;s15;s3s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13F3N2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.19275 |
Area: | 367.647 |
Solvation: | -1.99843 |
Coulombic: | -36.8497 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 242.24 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.13 |
LogP (Chemaxon): | 2.99 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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