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Chemical ID: 4978800
Chemical ID:
4978800
Name [?]:
5,7-bis(trifluoromethyl)benzothiazol-2-amine
SMILES [?]:
c1c(cc2c(c1C(F)(F)F)sc(n2)N)C(F)(F)F
InChi [?]:
InChI=1/C9H4F6N2S/c10-8(11,12)3-1-4(9(13,14)15)6-5(2-3)17-7(16)18-6/h1-2H,(H2,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,2,6,4,5,12,15,7,16,17,18,8,9,10,14,13,11/E:(10,11,12)(13,14,15)/rA:18nCCCCCCCFFFSCNNCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s5;s11;s4d12;s12;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H4F6N2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.55373 |
Area: | 378.365 |
Solvation: | -2.90539 |
Coulombic: | -57.7589 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 286.198 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.96 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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