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Chemical ID: 5936818
Chemical ID:
5936818
Name [?]:
N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
SMILES [?]:
CCCCN(Cc1cccn1Cc2cccc(c2)C(F)(F)F)C(=O)CCC
InChi [?]:
InChI=1/C21H27F3N2O/c1-3-5-12-26(20(27)8-4-2)16-19-11-7-13-25(19)15-17-9-6-10-18(14-17)21(22,23)24/h6-7,9-11,13-14H,3-5,8,12,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,26,3,15,9,25,14,16,8,4,10,18,12,6,13,17,7,23,19,20,21,22,11,5,24/E:(22,23,24)/rA:27nCCCCNCCCCCNCCCCCCCCFFFCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s7s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s5;d23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27F3N2O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8086 |
Area: | 607.177 |
Solvation: | -3.37086 |
Coulombic: | -42.2934 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 380.447 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.48 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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