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Chemical ID: 4278053
Chemical ID:
4278053
Name [?]:
1-[(3-bromo-4-fluoro-phenyl)methyl]azepane
SMILES [?]:
c1cc(c(cc1CN2CCCCCC2)Br)F
InChi [?]:
InChI=1/C13H17BrFN/c14-12-9-11(5-6-13(12)15)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2
InChi Info:
AuxInfo=1/0/N:11,12,10,13,1,2,9,14,5,7,6,4,3,15,16,8/E:(1,2)(3,4)(7,8)/rA:16nCCCCCCCNCCCCCCBrF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s8s13;s4;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17BrFN |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.05429 |
Area: | 391.912 |
Solvation: | -1.74351 |
Coulombic: | -10.5215 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 286.183 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.95 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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