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Chemical ID: 4697018
Chemical ID:
4697018
Name [?]:
3-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenol
SMILES [?]:
c1cc(cc(c1)Oc2c(cc(cn2)C(F)(F)F)Cl)O
InChi [?]:
InChI=1/C12H7ClF3NO2/c13-10-4-7(12(14,15)16)6-17-11(10)19-9-3-1-2-8(18)5-9/h1-6,18H
InChi Info:
AuxInfo=1/0/N:1,2,6,10,4,12,11,3,5,9,8,14,18,15,16,17,13,19,7/E:(14,15,16)/rA:19nCCCCCCOCCCCCNCFFFClO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s11;s14;s14;s14;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7ClF3NO2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.30265 |
Area: | 428.378 |
Solvation: | -3.40681 |
Coulombic: | -48.0551 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 289.637 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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