Chemical ID: 4115181

c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)Cl
Chemical ID:
4115181
Name [?]:
1-chloro-4-nitro-2-(trifluoromethyl)benzene
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)Cl
InChi [?]:
InChI=1/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
InChi Info:
AuxInfo=1/0/N:1,2,5,6,4,3,10,14,11,12,13,7,8,9/E:(9,10,11)(13,14)/CRV:12.5/rA:14nCCCCCCN+OO-CFFFCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H3ClF3NO2
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:0.783514
Area:339.228
Solvation:-7.69718
Coulombic:-27.697
Bond Count [?]
All:14
Single:10
Double:4
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:225.552
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.34
LogP (Chemaxon):3.4

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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