Chemical ID: 4284963

c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCC2CCCO2
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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