Chemical ID: 6845236

c1cc(cc(c1)NC(=O)CC[NH+]2CCCCCC2)C(F)(F)F
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

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