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Chemical ID: 5069314
Chemical ID:
5069314
Name [?]:
4-methyl-2-[3-(trifluoromethyl)phenyl]-pyrrolidine
SMILES [?]:
CC1CC(NC1)c2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C12H14F3N/c1-8-5-11(16-7-8)9-3-2-4-10(6-9)12(13,14)15/h2-4,6,8,11,16H,5,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,10,3,12,6,2,7,11,4,13,14,15,16,5/E:(13,14,15)/rA:16cCCCCNCCCCCCCCFFF/rB:s1;s2;s3;s4;s2s5;s4;s7;d8;s9;d10;d7s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14F3N |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.95972 |
Area: | 380.128 |
Solvation: | -1.54349 |
Coulombic: | -29.3313 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 229.242 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.37 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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