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Chemical ID: 4700592
Chemical ID:
4700592
Name [?]:
1,1-bis(4-fluorophenyl)-2-[(4-methoxyphenyl)methylamino]ethanol
SMILES [?]:
COc1ccc(cc1)CNCC(c2ccc(cc2)F)(c3ccc(cc3)F)O
InChi [?]:
InChI=1/C22H21F2NO2/c1-27-21-12-2-16(3-13-21)14-25-15-22(26,17-4-8-19(23)9-5-17)18-6-10-20(24)11-7-18/h2-13,25-26H,14-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,14,18,21,25,15,17,22,24,4,8,9,11,6,13,20,16,23,3,12,19,26,10,27,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(17,18)(19,20)(23,24)/rA:27nCOCCCCCCCNCCCCCCCCFCCCCCCFO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s12;s20;d21;s22;d23;d20s24;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21F2NO2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.47513 |
Area: | 575.88 |
Solvation: | -5.92186 |
Coulombic: | -43.4606 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.404 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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