Chemical ID: 6912959

COC(=O)c1ccc(cc1)c2ccc(cc2)C(F)(F)F
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

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