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Chemical ID: 4786278
Chemical ID:
4786278
Name [?]:
5-(4-chlorophenoxy)-4,6-dimethyl-2-(trifluoromethyl)-1H-pyrimidin-4-ol
SMILES [?]:
CC1=C(C(N=C(N1)C(F)(F)F)(C)O)Oc2ccc(cc2)Cl
InChi [?]:
InChI=1/C13H12ClF3N2O2/c1-7-10(21-9-5-3-8(14)4-6-9)12(2,20)19-11(18-7)13(15,16)17/h3-6,20H,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,12,17,19,16,20,2,18,15,3,6,4,8,21,9,10,11,7,5,13,14/E:(3,4)(5,6)(15,16,17)/rA:21cCCCCNCNCFFFCOOCCCCCCCl/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s8;s8;s4;s4;s3;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12ClF3N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.85424 |
Area: | 453.481 |
Solvation: | -2.48277 |
Coulombic: | -65.51 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 320.695 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.62 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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