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Chemical ID: 7366712
Chemical ID:
7366712
Name [?]:
1-benzyl-N-[(3-bromo-4-fluoro-phenyl)methyl]piperidin-4-amine
SMILES [?]:
c1ccc(cc1)CN2CCC(CC2)NCc3ccc(c(c3)Br)F
InChi [?]:
InChI=1/C19H22BrFN2/c20-18-12-16(6-7-19(18)21)13-22-17-8-10-23(11-9-17)14-15-4-2-1-3-5-15/h1-7,12,17,22H,8-11,13-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,17,18,10,12,9,13,21,15,7,4,16,11,20,19,22,23,14,8/E:(2,3)(4,5)(8,9)(10,11)/rA:23nCCCCCCCNCCCCCNCCCCCCCBrF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;d17;s18;d19;d16s20;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22BrFN2 |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7324 |
Area: | 543.839 |
Solvation: | -2.86359 |
Coulombic: | -19.8557 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 377.294 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.6 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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