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Chemical ID: 7104583
Chemical ID:
7104583
Name [?]:
1-(1-adamantyl)-N-[(2-fluorophenyl)methyl]ethanamine
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)C2)NCc4ccccc4F
InChi [?]:
InChI=1/C19H26FN/c1-13(21-12-17-4-2-3-5-18(17)20)19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,13-16,21H,6-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,16,19,6,9,11,8,4,12,14,2,7,5,10,15,20,3,21,13/E:(6,7,8)(9,10,11)(14,15,16)/rA:21cCCCCCCCCCCCCNCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;s14;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26FN |
All Atoms: | 47 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.5414 |
Area: | 457.88 |
Solvation: | -1.90559 |
Coulombic: | -15.3561 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.415 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.84 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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