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Chemical ID: 4178115
Chemical ID:
4178115
Name [?]:
2-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethanol
SMILES [?]:
c1ccc(cc1)CN(CCO)Cc2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C17H18F3NO/c18-17(19,20)16-8-6-15(7-9-16)13-21(10-11-22)12-14-4-2-1-3-5-14/h1-9,22H,10-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,18,15,17,9,10,7,12,4,13,16,19,20,21,22,8,11/E:(2,3)(4,5)(6,7)(8,9)(18,19,20)/rA:22cCCCCCCCNCCOCCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s8;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18F3NO |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.99567 |
Area: | 486.709 |
Solvation: | -3.17206 |
Coulombic: | -43.4365 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.326 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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