Chemical ID: 7323897

c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])N2CCN(CC2)C(=O)C3CCCC3
Chemical ID:
7323897
Name [?]:
cyclopentyl-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-methanone
SMILES [?]:
c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])N2CCN(CC2)C(=O)C3CCCC3
InChi [?]:
InChI=1/C17H20F3N3O3/c18-17(19,20)13-5-6-14(15(11-13)23(25)26)21-7-9-22(10-8-21)16(24)12-3-1-2-4-12/h5-6,11-12H,1-4,7-10H2
InChi Info:
AuxInfo=1/0/N:24,25,23,26,1,2,15,19,16,18,5,22,6,3,4,20,7,8,9,10,14,17,11,21,12,13/E:(1,2)(3,4)(7,8)(9,10)(18,19,20)(25,26)/CRV:23.5/rA:26nCCCCCCCFFFN+OO-NCCNCCCOCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;d11;s11;s3;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20F3N3O3
All Atoms:46
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:3.12434
Area:531.432
Solvation:-10.1614
Coulombic:-49.7266
Bond Count [?]
All:28
Single:23
Double:5
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:371.354
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.7
LogP (Chemaxon):3.73

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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