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Chemical ID: 5805907
Chemical ID:
5805907
Name [?]:
4-[4-nitro-2-(trifluoromethyl)phenoxy]benzaldehyde
SMILES [?]:
c1cc(ccc1C=O)Oc2ccc(cc2C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H8F3NO4/c15-14(16,17)12-7-10(18(20)21)3-6-13(12)22-11-4-1-9(8-19)2-5-11/h1-8H
InChi Info:
AuxInfo=1/0/N:1,5,12,2,4,11,14,7,6,13,3,15,10,16,17,18,19,20,8,21,22,9/E:(1,2)(4,5)(15,16,17)(20,21)/CRV:18.5/rA:22nCCCCCCCOOCCCCCCCFFFN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s3;s9;s10;d11;s12;d13;d10s14;s15;s16;s16;s16;s13;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8F3NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.36793 |
Area: | 464.038 |
Solvation: | -10.233 |
Coulombic: | -41.7988 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 311.213 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.89 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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