Chemical ID: 6912961

COC(=O)c1ccc(cc1)c2cccc(c2)C(F)(F)F
Chemical ID:
6912961
Name [?]:
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)c2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C15H11F3O2/c1-20-14(19)11-7-5-10(6-8-11)12-3-2-4-13(9-12)15(16,17)18/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,7,9,6,10,16,8,5,11,15,3,17,18,19,20,4,2/E:(5,6)(7,8)(16,17,18)/rA:20nCOCOCCCCCCCCCCCCCFFF/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11F3O2
All Atoms:31
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.70111
Area:448.975
Solvation:-2.52326
Coulombic:-40.9599
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue