Chemical ID: 4117172

c1cc(cc(c1)OC(F)(F)F)C#N
Chemical ID:
4117172
Name [?]:
3-(trifluoromethoxy)benzonitrile
SMILES [?]:
c1cc(cc(c1)OC(F)(F)F)C#N
InChi [?]:
InChI=1/C8H4F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H
InChi Info:
AuxInfo=1/0/N:1,2,6,4,12,3,5,8,9,10,11,13,7/E:(9,10,11)/rA:13nCCCCCCOCFFFCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s8;s8;s3;t12;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H4F3NO
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:6.54326
Area:317.857
Solvation:-1.40318
Coulombic:-36.1216
Bond Count [?]
All:13
Single:9
Double:3
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:187.119
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.91
LogP (Chemaxon):2.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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