Chemical ID: 6687333

CCCN(CCCl)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Chemical ID:
6687333
Name [?]:
N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
SMILES [?]:
CCCN(CCCl)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,12,11,9,13,8,17,7,18,19,20,4,21,14,22,23,15,16/E:(6,7)(9,10)(14,15,16)(18,19)(20,21,22,23)/CRV:18.5,19.5/rA:23cCCCNCCClCCCCCCN+OO-CFFFN+OO-/rB:s1;s2;s3;s4;s5;s6;s4;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;s17;s17;s17;s9;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13ClF3N3O4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:-2.56183
Area:491.419
Solvation:-14.8473
Coulombic:-41.5042
Bond Count [?]
All:23
Single:18
Double:5
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:355.697
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.24
LogP (Chemaxon):4.62

Name Annotations

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Descriptor Annotations

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