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Chemical ID: 4706604
Chemical ID:
4706604
Name [?]:
5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILES [?]:
Cn1c(c(c(n1)C(F)(F)F)C#N)Cl
InChi [?]:
InChI=1/C6H3ClF3N3/c1-13-5(7)3(2-11)4(12-13)6(8,9)10/h1H3
InChi Info:
AuxInfo=1/0/N:1,11,4,5,3,7,13,8,9,10,12,6,2/E:(8,9,10)/rA:13nCNCCCNCFFFCNCl/rB:s1;s2;d3;s4;s2d5;s5;s7;s7;s7;s4;t11;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H3ClF3N3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.1427 |
Area: | 332.743 |
Solvation: | -2.17589 |
Coulombic: | -26.3292 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 209.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.71 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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