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Chemical ID: 4117348
Chemical ID:
4117348
Name [?]:
4-(trifluoromethyl)benzonitrile
SMILES [?]:
c1cc(ccc1C#N)C(F)(F)F
InChi [?]:
InChI=1/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,7,6,3,9,10,11,12,8/E:(1,2)(3,4)(9,10,11)/rA:12nCCCCCCCNCFFF/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H4F3N |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.87359 |
Area: | 307.065 |
Solvation: | -1.80305 |
Coulombic: | -22.9678 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 171.119 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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