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Chemical ID: 4727962
Chemical ID:
4727962
Name [?]:
[3,5-bis(trifluoromethyl)phenyl] 4-(chloromethyl)benzoate
SMILES [?]:
c1cc(ccc1CCl)C(=O)Oc2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C16H9ClF6O2/c17-8-9-1-3-10(4-2-9)14(24)25-13-6-11(15(18,19)20)5-12(7-13)16(21,22)23/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,15,13,17,7,6,3,14,16,12,9,22,18,8,23,24,25,19,20,21,10,11/E:(1,2)(3,4)(6,7)(11,12)(15,16)(18,19,20,21,22,23)/rA:25nCCCCCCCClCOOCCCCCCCFFFCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s3;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s14;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9ClF6O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73614 |
Area: | 531.819 |
Solvation: | -3.55933 |
Coulombic: | -57.4628 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.685 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.84 |
LogP (Chemaxon): | 5.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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