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Chemical ID: 4120573
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
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Experimental Annotations
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Descriptor Annotations
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