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Chemical ID: 4171819
Chemical ID:
4171819
Name [?]:
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
SMILES [?]:
CCOC(=O)C1CCCN(C1)Cc2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C16H20F3NO2/c1-2-22-15(21)13-4-3-9-20(11-13)10-12-5-7-14(8-6-12)16(17,18)19/h5-8,13H,2-4,9-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,7,14,18,15,17,9,12,11,13,6,16,4,19,20,21,22,10,5,3/E:(5,6)(7,8)(17,18,19)/rA:22cCCOCOCCCCNCCCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20F3NO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.57556 |
Area: | 499.277 |
Solvation: | -2.90637 |
Coulombic: | -43.4147 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 315.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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