Chemical ID: 4120573

c1cc(ccc1C(=O)CBr)C(F)(F)F
Chemical ID:
4120573
Name [?]:
2-bromo-1-[4-(trifluoromethyl)phenyl]-ethanone
SMILES [?]:
c1cc(ccc1C(=O)CBr)C(F)(F)F
InChi [?]:
InChI=1/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,9,6,3,7,11,10,12,13,14,8/E:(1,2)(3,4)(11,12,13)/rA:14nCCCCCCCOCBrCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H6BrF3O
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:5.83391
Area:353.736
Solvation:-3.0095
Coulombic:-26.6338
Bond Count [?]
All:14
Single:10
Double:4
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:267.043
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.36
LogP (Chemaxon):2.89

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