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Chemical ID: 4745186
Chemical ID:
4745186
Name [?]:
4-dimethylamino-3,5-difluoro-benzonitrile
SMILES [?]:
CN(C)c1c(cc(cc1F)C#N)F
InChi [?]:
InChI=1/C9H8F2N2/c1-13(2)9-7(10)3-6(5-12)4-8(9)11/h3-4H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,8,11,7,5,9,4,13,10,12,2/E:(1,2)(3,4)(7,8)(10,11)/rA:13nCNCCCCCCCFCNF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s7;t11;s5;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8F2N2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.93586 |
Area: | 329.677 |
Solvation: | -3.30607 |
Coulombic: | -16.4049 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 182.17 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.28 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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