Chemical ID: 4706604

Cn1c(c(c(n1)C(F)(F)F)C#N)Cl
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue