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Chemical ID: 4724946
Chemical ID:
4724946
Name [?]:
[1-carboxy-2-[4-(trifluoromethyl)phenyl]-ethyl]ammonium
SMILES [?]:
c1cc(ccc1CC(C(=O)O)[NH3+])C(F)(F)F
InChi [?]:
InChI=1/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,6,3,8,9,13,14,15,16,12,10,11/E:(1,2)(3,4)(11,12,13)(15,16)/rA:16cCCCCCCCCCOON+CFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11F3NO2+ |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -32.4762 |
Area: | 380.645 |
Solvation: | -41.9924 |
Coulombic: | 1.29638 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 234.195 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | -0.45 |
LogP (Chemaxon): | -0.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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