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Chemical ID: 5533307
Chemical ID:
5533307
Name [?]:
1-[5-acetyl-4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)C)c2ccccc2OC(F)F)C(=O)C
InChi [?]:
InChI=1/C18H19F2NO3/c1-9-15(11(3)22)17(16(12(4)23)10(2)21-9)13-7-5-6-8-14(13)24-18(19)20/h5-8,17-18,21H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,24,11,14,15,13,16,2,6,22,9,12,17,3,5,4,19,20,21,7,23,10,18/E:(1,2)(3,4)(9,10)(11,12)(15,16)(19,20)(22,23)/rA:24nCCCCCCNCCOCCCCCCCOCFFCOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s4;s12;d13;s14;d15;d12s16;s17;s18;s19;s19;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19F2NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.20368 |
Area: | 465.877 |
Solvation: | -4.44325 |
Coulombic: | -44.7716 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.92 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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