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Chemical ID: 4506178
Chemical ID:
4506178
Name [?]:
1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane
SMILES [?]:
CN1CCCN(CC1)Cc2cc(ccc2F)F
InChi [?]:
InChI=1/C13H18F2N2/c1-16-5-2-6-17(8-7-16)10-11-9-12(14)3-4-13(11)15/h3-4,9H,2,5-8,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,13,14,3,5,8,7,11,9,10,12,15,17,16,2,6/rA:17cCNCCCNCCCCCCCCCFF/rB:s1;s2;s3;s4;s5;s6;s2s7;s6;s9;s10;d11;s12;d13;d10s14;s15;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18F2N2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.64537 |
Area: | 397.258 |
Solvation: | -3.28608 |
Coulombic: | -17.0373 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 240.292 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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