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Chemical ID: 5011867
Chemical ID:
5011867
Name [?]:
2-[3-(trifluoromethyl)phenoxy]benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)Oc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C14H9F3O3/c15-14(16,17)9-4-3-5-10(8-9)20-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,13,14,12,6,3,16,15,11,5,4,7,17,18,19,20,8,9,10/E:(15,16,17)(18,19)/rA:20nCCCCCCCOOOCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9F3O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.04658 |
Area: | 424.854 |
Solvation: | -3.57477 |
Coulombic: | -54.3479 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 282.215 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.04 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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