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Chemical ID: 4117328
Chemical ID:
4117328
Name [?]:
4-(trifluoromethyl)benzoic acid
SMILES [?]:
c1cc(ccc1C(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,6,3,7,10,11,12,13,8,9/E:(1,2)(3,4)(9,10,11)(12,13)/rA:13nCCCCCCCOOCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H5F3O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.73303 |
Area: | 317.236 |
Solvation: | -2.19788 |
Coulombic: | -47.003 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 190.119 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.56 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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