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Chemical ID: 4115125
Chemical ID:
4115125
Name [?]:
3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILES [?]:
c1c(cc(cc1C(F)(F)F)F)C=CC(=O)O
InChi [?]:
InChI=1/C10H6F4O2/c11-8-4-6(1-2-9(15)16)3-7(5-8)10(12,13)14/h1-5H,(H,15,16)
InChi Info:
AuxInfo=1/1/N:12,13,1,3,5,2,6,4,14,7,11,8,9,10,15,16/E:(12,13,14)(15,16)/rA:16nCCCCCCCFFFFCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s2;w12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H6F4O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.44411 |
Area: | 353.557 |
Solvation: | -3.39481 |
Coulombic: | -49.0019 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 234.147 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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