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Chemical ID: 6912959
Chemical ID:
6912959
Name [?]:
methyl 4-[4-(trifluoromethyl)phenyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)c2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C15H11F3O2/c1-20-14(19)12-4-2-10(3-5-12)11-6-8-13(9-7-11)15(16,17)18/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,6,10,12,16,13,15,8,11,5,14,3,17,18,19,20,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/rA:20nCOCOCCCCCCCCCCCCCFFF/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11F3O2 |
All Atoms: | 31 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.69166 |
Area: | 449.972 |
Solvation: | -2.55765 |
Coulombic: | -40.99 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 280.242 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.82 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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