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Chemical ID: 4117350
Chemical ID:
4117350
Name [?]:
1-isothiocyanato-4-(trifluoromethyl)benzene
SMILES [?]:
c1cc(ccc1C(F)(F)F)N=C=S
InChi [?]:
InChI=1/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,12,6,3,7,8,9,10,11,13/E:(1,2)(3,4)(9,10,11)/rA:13nCCCCCCCFFFNCS/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s3;d11;d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H4F3NS |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.07659 |
Area: | 339.936 |
Solvation: | -1.4218 |
Coulombic: | -23.2136 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 203.185 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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