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Chemical ID: 5104019
Chemical ID:
5104019
Name [?]:
2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]-ethanol
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)C(CN2CCNCC2)O
InChi [?]:
InChI=1/C13H17F3N2O/c14-13(15,16)11-3-1-2-10(8-11)12(19)9-18-6-4-17-5-7-18/h1-3,8,12,17,19H,4-7,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,15,17,14,18,4,12,3,5,11,7,8,9,10,16,13,19/E:(4,5)(6,7)(14,15,16)/rA:19cCCCCCCCFFFCCNCCNCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;s12;s13;s14;s15;s16;s13s17;s11;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17F3N2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.23643 |
Area: | 436.523 |
Solvation: | -3.67663 |
Coulombic: | -49.4942 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 274.282 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.5 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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