Chemical ID: 4115096

c1cc(c(cc1C(F)(F)F)C#N)F
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

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