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Chemical ID: 4284963
Chemical ID:
4284963
Name [?]:
2-nitro-N-(tetrahydrofuran-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILES [?]:
c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCC2CCCO2
InChi [?]:
InChI=1/C12H13F3N2O3/c13-12(14,15)8-3-4-10(11(6-8)17(18)19)16-7-9-2-1-5-20-9/h3-4,6,9,16H,1-2,5,7H2
InChi Info:
AuxInfo=1/0/N:18,17,1,2,19,5,15,6,16,3,4,7,8,9,10,14,11,12,13,20/E:(13,14,15)(18,19)/CRV:17.5/rA:20cCCCCCCCFFFN+OO-NCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;d11;s11;s3;s14;s15;s16;s17;s18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13F3N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 1.7723 |
Area: | 448.737 |
Solvation: | -9.44613 |
Coulombic: | -48.5564 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.238 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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