chempirical

1-(4-Chloro-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

C14H9ClF3NO3CAS 1799-97-9331.68 g/mol

Open in Covalent MOL file
OFFFN+OO−Cl
Alkyl halideAryl halideEtherNitro

Properties

Molecular formula
C14H9ClF3NO3
Molar mass
331.68 g/mol
Exact mass
331.0223 Da
logP
5.37Crippen estimate
Polar surface area
52.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
1799-97-9
SMILES
CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])Cl
InChIKey
SXUKZUVAUOUEAF-UHFFFAOYSA-N
InChI
InChI=1S/C14H9ClF3NO3/c1-8-6-10(3-4-11(8)15)22-13-5-2-9(14(16,17)18)7-12(13)19(20)21/h2-7H,1H3

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Names and synonyms

1 names
  • 4-(4-Chloro-3-methylphenoxy)-3-nitrobenzotrifluoride

Work with 1-(4-Chloro-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(4-Methoxyphenoxy)-3-nitrobenzotrifluoride1996-69-669 % similar 1-Chloro-2-nitro-4-(trifluoromethyl)benzene121-17-560 % similar 4-Methoxy-3-nitrobenzotrifluoride394-25-260 % similar Oxyfluorfen42874-03-360 % similar Acifluorfen50594-66-656 % similar 2-Bromophenyl 2-nitro-4-(trifluoromethyl)phenyl ether2069-14-955 % similar 3-Chloro-4-nitrobenzotrifluoride402-11-954 % similar Fomesafen72178-02-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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