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Chemical ID: 4227191
Chemical ID:
4227191
Name [?]:
4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-phenol
SMILES [?]:
c1cc(c(cc1Cl)c2cc([nH]n2)C(F)(F)F)O
InChi [?]:
InChI=1/C10H6ClF3N2O/c11-5-1-2-8(17)6(3-5)7-4-9(16-15-7)10(12,13)14/h1-4,17H,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,5,9,6,4,8,3,10,13,7,14,15,16,12,11,17/E:(12,13,14)/rA:17nCCCCCCClCCCNNCFFFO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;d9;s10;d8s11;s10;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H6ClF3N2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.50116 |
Area: | 397.332 |
Solvation: | -3.43215 |
Coulombic: | -44.6381 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 262.615 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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