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Chemical ID: 4736603
Chemical ID:
4736603
Name [?]:
4-amino-3-(trifluoromethoxy)benzoic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)OC(F)(F)F)N
InChi [?]:
InChI=1/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,7,11,12,13,14,15,8,9,10/E:(9,10,11)(13,14)/rA:15nCCCCCCCOOOCFFFN/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6F3NO3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.48683 |
Area: | 342.215 |
Solvation: | -2.06856 |
Coulombic: | -75.8955 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 221.133 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.99 |
LogP (Chemaxon): | 1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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