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Chemical ID: 4171864
Chemical ID:
4171864
Name [?]:
1-[(3-fluorophenyl)methyl]azepane
SMILES [?]:
c1cc(cc(c1)F)CN2CCCCCC2
InChi [?]:
InChI=1/C13H18FN/c14-13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2
InChi Info:
AuxInfo=1/0/N:12,13,11,14,1,2,6,10,15,4,8,3,5,7,9/E:(1,2)(3,4)(8,9)/rA:15nCCCCCCFCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s13;s9s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18FN |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.32363 |
Area: | 362.276 |
Solvation: | -1.73327 |
Coulombic: | -10.7114 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 207.287 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.16 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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