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Chemical ID: 4116956
Chemical ID:
4116956
Name [?]:
2,2-difluorobenzo[1,3]dioxol-4-amine
SMILES [?]:
c1cc(c2c(c1)OC(O2)(F)F)N
InChi [?]:
InChI=1/C7H5F2NO2/c8-7(9)11-5-3-1-2-4(10)6(5)12-7/h1-3H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,4,8,10,11,12,7,9/E:(8,9)/rA:12nCCCCCCOCOFFN/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s8;s8;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H5F2NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.88454 |
Area: | 291.656 |
Solvation: | -1.40685 |
Coulombic: | -52.5039 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 173.117 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.67 |
LogP (Chemaxon): | 1.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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