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Chemical ID: 7089598
Chemical ID:
7089598
Name [?]:
4-fluoro-3-(trifluoromethyl)benzonitrile
SMILES [?]:
c1cc(c(cc1C#N)C(F)(F)F)F
InChi [?]:
InChI=1/C8H3F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
InChi Info:
AuxInfo=1/0/N:1,2,5,7,6,4,3,9,13,10,11,12,8/E:(10,11,12)/rA:13nCCCCCCCNCFFFF/rB:s1;d2;s3;d4;d1s5;s6;t7;s4;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H3F4N |
All Atoms: | 16 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.73068 |
Area: | 311.34 |
Solvation: | -3.05281 |
Coulombic: | -24.1707 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 189.11 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.83 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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