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Chemical ID: 6845236
Chemical ID:
6845236
Name [?]:
3-(1-azoniacyclohept-1-yl)-N-[3-(trifluoromethyl)phenyl]-propanamide
SMILES [?]:
c1cc(cc(c1)NC(=O)CC[NH+]2CCCCCC2)C(F)(F)F
InChi [?]:
InChI=1/C16H21F3N2O/c17-16(18,19)13-6-5-7-14(12-13)20-15(22)8-11-21-9-3-1-2-4-10-21/h5-7,12H,1-4,8-11H2,(H,20,22)/p+1
InChi Info:
AuxInfo=1/1/N:15,16,14,17,1,2,6,10,13,18,11,4,3,5,8,19,20,21,22,7,12,9/E:(1,2)(3,4)(9,10)(17,18,19)/rA:22nCCCCCCNCOCCN+CCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s12s17;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22F3N2O+ |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.8517 |
Area: | 493.238 |
Solvation: | -33.1827 |
Coulombic: | -7.56885 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 315.354 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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