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Chemical ID: 7432766
Chemical ID:
7432766
Name [?]:
N-(1-adamantylmethyl)-4-fluoro-aniline
SMILES [?]:
c1cc(ccc1NCC23CC4CC(C2)CC(C4)C3)F
InChi [?]:
InChI=1/C17H22FN/c18-15-1-3-16(4-2-15)19-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14,19H,5-11H2
InChi Info:
AuxInfo=1/0/N:2,4,1,5,12,15,17,14,10,18,8,13,11,16,3,6,9,19,7/E:(1,2)(3,4)(5,6,7)(8,9,10)(12,13,14)/rA:19nCCCCCCNCCCCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s9s13;s13;s15;s11s16;s9s16;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22FN |
All Atoms: | 41 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92898 |
Area: | 422.675 |
Solvation: | -1.6379 |
Coulombic: | -17.5045 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 259.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.51 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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