Chemical ID: 4117350

c1cc(ccc1C(F)(F)F)N=C=S
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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Descriptor Annotations

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