Chemical ID: 7125205

c1cc(ccc1CC(C(=O)[O-])Br)F
Chemical ID:
7125205
Name [?]:
2-bromo-3-(4-fluorophenyl)-propanoate
SMILES [?]:
c1cc(ccc1CC(C(=O)[O-])Br)F
InChi [?]:
InChI=1/C9H8BrFO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5H2,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,6,3,8,9,12,13,10,11/E:(1,2)(3,4)(12,13)/rA:13cCCCCCCCCCOO-BrF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s3;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H7BrFO2-
All Atoms:20
Heavy Atoms:13
Chiral Atoms:1
ZAP Information [?]
Total:-33.6256
Area:349.246
Solvation:-42.3568
Coulombic:-6.16898
Bond Count [?]
All:13
Single:9
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:246.053
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.91
LogP (Chemaxon):2.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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