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Chemical ID: 6131893
Chemical ID:
6131893
Name [?]:
4-[4-(trifluoromethyl)phenyl]benzoic acid
SMILES [?]:
c1cc(ccc1c2ccc(cc2)C(F)(F)F)C(=O)O
InChi [?]:
InChI=1/C14H9F3O2/c15-14(16,17)12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(18)19/h1-8H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,12,9,11,6,7,3,10,17,13,14,15,16,18,19/E:(1,2)(3,4)(5,6)(7,8)(15,16,17)(18,19)/rA:19nCCCCCCCCCCCCCFFFCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s13;s13;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9F3O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.11888 |
Area: | 423.3 |
Solvation: | -2.46362 |
Coulombic: | -48.6985 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 266.215 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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