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Chemical ID: 5574343
Chemical ID:
5574343
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide
SMILES [?]:
c1cc(ccc1CCN(Cc2ccc3c(c2)OCO3)C(=O)C(F)(F)F)O
InChi [?]:
InChI=1/C18H16F3NO4/c19-18(20,21)17(24)22(8-7-12-1-4-14(23)5-2-12)10-13-3-6-15-16(9-13)26-11-25-15/h1-6,9,23H,7-8,10-11H2
InChi Info:
AuxInfo=1/0/N:1,5,12,2,4,13,7,8,16,10,18,6,11,3,14,15,20,22,23,24,25,9,26,21,19,17/E:(1,2)(4,5)(19,20,21)/rA:26nCCCCCCCCNCCCCCCCOCOCOCFFFO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;d20;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16F3NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.67136 |
Area: | 536.046 |
Solvation: | -4.72979 |
Coulombic: | -72.6233 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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