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Chemical ID: 4705867
Chemical ID:
4705867
Name [?]:
(4-tert-butylcyclohexylidene)amino 4-fluorobenzoate
SMILES [?]:
CC(C)(C)C1CCC(=NOC(=O)c2ccc(cc2)F)CC1
InChi [?]:
InChI=1/C17H22FNO2/c1-17(2,3)13-6-10-15(11-7-13)19-21-16(20)12-4-8-14(18)9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,14,18,6,21,15,17,7,20,13,5,16,8,11,2,19,9,12,10/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:21nCCCCCCCCNOCOCCCCCCFCC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s8;s5s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22FNO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79813 |
Area: | 494.03 |
Solvation: | -2.55262 |
Coulombic: | -21.4645 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.7 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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