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Chemical ID: 6913465
Chemical ID:
6913465
Name [?]:
3-[3-(trifluoromethyl)phenyl]benzonitrile
SMILES [?]:
c1cc(cc(c1)c2cccc(c2)C(F)(F)F)C#N
InChi [?]:
InChI=1/C14H8F3N/c15-14(16,17)13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-18/h1-8H
InChi Info:
AuxInfo=1/0/N:1,9,2,6,8,10,4,12,17,3,5,7,11,13,14,15,16,18/E:(15,16,17)/rA:18nCCCCCCCCCCCCCFFFCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s11;s13;s13;s13;s3;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8F3N |
All Atoms: | 26 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.3531 |
Area: | 412.887 |
Solvation: | -1.96908 |
Coulombic: | -24.7196 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 247.215 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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