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Chemical ID: 4115096
Chemical ID:
4115096
Name [?]:
2-fluoro-5-(trifluoromethyl)benzonitrile
SMILES [?]:
c1cc(c(cc1C(F)(F)F)C#N)F
InChi [?]:
InChI=1/C8H3F4N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
InChi Info:
AuxInfo=1/0/N:1,2,5,11,4,6,3,7,13,8,9,10,12/E:(10,11,12)/rA:13nCCCCCCCFFFCNF/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;t11;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H3F4N |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.79675 |
Area: | 312.742 |
Solvation: | -3.02181 |
Coulombic: | -24.7617 |
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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