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Chemical ID: 4769866
Chemical ID:
4769866
Name [?]:
3-amidino-1-[2-chloro-5-(trifluoromethyl)phenyl]-guanidine
SMILES [?]:
c1cc(c(cc1C(F)(F)F)NC(=N)NC(=N)N)Cl
InChi [?]:
InChI=1/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,15,12,7,18,8,9,10,16,17,13,11,14/E:(11,12,13)(14,15)/rA:18nCCCCCCCFFFNCNNCNNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;w12;s12;s14;w15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9ClF3N5 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.39503 |
Area: | 412.281 |
Solvation: | -2.91201 |
Coulombic: | -80.9262 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 279.649 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 5 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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