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Chemical ID: 5825076
Chemical ID:
5825076
Name [?]:
N-(3-morpholinopropyl)-2-nitro-4-(trifluoromethyl)aniline
SMILES [?]:
c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCCCN2CCOCC2
InChi [?]:
InChI=1/C14H18F3N3O3/c15-14(16,17)11-2-3-12(13(10-11)20(21)22)18-4-1-5-19-6-8-23-9-7-19/h2-3,10,18H,1,4-9H2
InChi Info:
AuxInfo=1/0/N:16,1,2,15,17,19,23,20,22,5,6,3,4,7,8,9,10,14,18,11,12,13,21/E:(6,7)(8,9)(15,16,17)(21,22)/CRV:20.5/rA:23nCCCCCCCFFFN+OO-NCCCNCCOCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;d11;s11;s3;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18F3N3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.39432 |
Area: | 516.156 |
Solvation: | -9.50958 |
Coulombic: | -53.9494 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.82 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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