ChemDB: Chemical Search
Download
Chemical ID: 4740427
Chemical ID:
4740427
Name [?]:
N-(cyclopropylmethyl)-2-nitro-4-(trifluoromethyl)aniline
SMILES [?]:
c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCC2CC2
InChi [?]:
InChI=1/C11H11F3N2O2/c12-11(13,14)8-3-4-9(10(5-8)16(17)18)15-6-7-1-2-7/h3-5,7,15H,1-2,6H2
InChi Info:
AuxInfo=1/0/N:17,18,1,2,5,15,16,6,3,4,7,8,9,10,14,11,12,13/E:(1,2)(12,13,14)(17,18)/CRV:16.5/rA:18nCCCCCCCFFFN+OO-NCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;d11;s11;s3;s14;s15;s16;s16s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11F3N2O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.33166 |
Area: | 420.282 |
Solvation: | -7.1754 |
Coulombic: | -42.4352 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 260.213 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.74 |
LogP (Chemaxon): | 3.82 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|