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Chemical ID: 5515321

c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCN(CC2)c3ccc(cc3[N+](=O)[O-])C(F)(F)F

Chemical ID:

5515321

Name [?]:

(3-nitrophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-methanone

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCN(CC2)c3ccc(cc3[N+](=O)[O-])C(F)(F)F

InChi [?]:

InChI=1/C18H15F3N4O5/c19-18(20,21)13-4-5-15(16(11-13)25(29)30)22-6-8-23(9-7-22)17(26)12-2-1-3-14(10-12)24(27)28/h1-5,10-11H,6-9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,20,19,14,16,13,17,4,22,3,21,5,18,23,10,27,28,29,30,15,12,7,24,11,8,9,25,26/E:(6,7)(8,9)(19,20,21)(27,28)(29,30)/CRV:24.5,25.5/rA:30nCCCCCCN+OO-CONCCNCCCCCCCCN+OO-CFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;d19;s20;d21;d18s22;s23;d24;s24;s21;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅F₃N₄O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.911803
Area:	590.02
Solvation:	-15.6623
Coulombic:	-61.9867

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	424.331
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.84
LogP (Chemaxon):	3.94

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value