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Chemical ID: 6689056
Chemical ID:
6689056
Name [?]:
1-ethynyl-2-(trifluoromethyl)benzene
SMILES [?]:
C#Cc1ccccc1C(F)(F)F
InChi [?]:
InChI=1/C9H5F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h1,3-6H
InChi Info:
AuxInfo=1/0/N:1,2,5,6,4,7,3,8,9,10,11,12/E:(10,11,12)/rA:12nCCCCCCCCCFFF/rB:t1;s2;s3;d4;s5;d6;d3s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H5F3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.99134 |
Area: | 298.083 |
Solvation: | -1.46072 |
Coulombic: | -22.2218 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 170.131 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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