ChemDB: Chemical Search
Download
Chemical ID: 5194616
Chemical ID:
5194616
Name [?]:
(4-tert-butylphenyl) [3-(trifluoromethyl)phenyl]aminoformate
SMILES [?]:
CC(C)(C)c1ccc(cc1)OC(=O)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C18H18F3NO2/c1-17(2,3)12-7-9-15(10-8-12)24-16(23)22-14-6-4-5-13(11-14)18(19,20)21/h4-11H,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,18,16,6,10,7,9,20,5,19,15,8,12,2,21,22,23,24,14,13,11/E:(1,2,3)(7,8)(9,10)(19,20,21)/rA:24nCCCCCCCCCCOCONCCCCCCCFFF/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18F3NO2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8245 |
Area: | 523.396 |
Solvation: | -2.26037 |
Coulombic: | -54.186 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 337.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.75 |
LogP (Chemaxon): | 6.19 |
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 |
---|