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Chemical ID: 6048160
Chemical ID:
6048160
Name [?]:
1-ethynyl-3,5-bis(trifluoromethyl)benzene
SMILES [?]:
C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C10H4F6/c1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16/h1,3-5H
InChi Info:
AuxInfo=1/0/N:1,2,4,8,6,3,5,7,13,9,14,15,16,10,11,12/E:(3,4)(7,8)(9,10)(11,12,13,14,15,16)/rA:16nCCCCCCCCCFFFCFFF/rB:t1;s2;s3;d4;s5;d6;d3s7;s7;s9;s9;s9;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H4F6 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.3858 |
Area: | 354.814 |
Solvation: | -2.48454 |
Coulombic: | -39.2224 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 238.129 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.37 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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