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Chemical ID: 5019496
Chemical ID:
5019496
Name [?]:
diethyl 2-[(3-fluorophenyl)methyl]propanedioate
SMILES [?]:
CCOC(=O)C(Cc1cccc(c1)F)C(=O)OCC
InChi [?]:
InChI=1/C14H17FO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-6-5-7-11(15)8-10/h5-8,12H,3-4,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,18,10,9,11,13,7,8,12,6,4,15,14,5,16,3,17/E:(1,2)(3,4)(13,14)(16,17)(18,19)/rA:19nCCOCOCCCCCCCCFCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s6;d15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17FO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.43491 |
Area: | 444.195 |
Solvation: | -3.66997 |
Coulombic: | -40.4892 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 268.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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