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Chemical ID: 4477000
Chemical ID:
4477000
Name [?]:
isopropyl 2,3,4,5,6-pentafluorobenzoate
SMILES [?]:
CC(C)OC(=O)c1c(c(c(c(c1F)F)F)F)F
InChi [?]:
InChI=1/C10H7F5O2/c1-3(2)17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h3H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,2,7,8,12,9,11,10,5,17,13,16,14,15,6,4/E:(1,2)(5,6)(7,8)(11,12)(13,14)/rA:17nCCCOCOCCCCCCFFFFF/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s11;s10;s9;s8;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7F5O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.30376 |
Area: | 376.513 |
Solvation: | -6.10906 |
Coulombic: | -31.0003 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.153 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.65 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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