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Chemical ID: 4409076
Chemical ID:
4409076
Name [?]:
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
SMILES [?]:
CN(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C2CCCCC2
InChi [?]:
InChI=1/C14H17F3N2O2/c1-18(11-5-3-2-4-6-11)12-8-7-10(14(15,16)17)9-13(12)19(20)21/h7-9,11H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,5,4,7,6,16,3,8,12,13,14,15,2,9,10,11/E:(3,4)(5,6)(15,16,17)(20,21)/CRV:19.5/rA:21cCNCCCCCCN+OO-CFFFCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;s12;s12;s12;s2;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17F3N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.24109 |
Area: | 444.06 |
Solvation: | -8.86042 |
Coulombic: | -34.7027 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 302.292 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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