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Chemical ID: 4115123
Chemical ID:
4115123
Name [?]:
2-(bromomethyl)-1-chloro-4-(trifluoromethyl)benzene
SMILES [?]:
c1cc(c(cc1C(F)(F)F)CBr)Cl
InChi [?]:
InChI=1/C8H5BrClF3/c9-4-5-3-6(8(11,12)13)1-2-7(5)10/h1-3H,4H2
InChi Info:
AuxInfo=1/0/N:1,2,5,11,4,6,3,7,12,13,8,9,10/E:(11,12,13)/rA:13nCCCCCCCFFFCBrCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H5BrClF3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.12236 |
Area: | 346.701 |
Solvation: | -1.54516 |
Coulombic: | -20.2719 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 273.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.37 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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