3-Chloro-4-fluoro-5-nitrobenzotrifluoride

C7H2ClF4NO2CAS 101646-02-0243.54 g/mol

Open in Covalent MOL file
N+OO−FClFFF
Alkyl halideAryl halideNitro

Properties

Molecular formula
C7H2ClF4NO2
Molar mass
243.54 g/mol
Exact mass
242.9710 Da
logP
3.41Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
101646-02-0
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])F)Cl)C(F)(F)F
InChIKey
JVOKKJHIEVEFEB-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF4NO2/c8-4-1-3(7(10,11)12)2-5(6(4)9)13(14)15/h1-2H

Weigh it out

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Work with 3-Chloro-4-fluoro-5-nitrobenzotrifluoride

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

3,4-Difluoro-5-nitrobenzotrifluoride101646-01-970 % similar 4-Amino-3-chloro-5-nitrobenzotrifluoride57729-79-069 % similar 4-Chloro-3,5-dinitrobenzotrifluoride393-75-967 % similar 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-566 % similar 3-Chloro-4-nitrobenzotrifluoride402-11-966 % similar 3,5-Dichloro-4-fluorobenzotrifluoride77227-81-761 % similar 1,3-Dichloro-2,4-difluoro-5-nitrobenzene15952-70-261 % similar 2,6-Dinitro-4-(trifluoromethyl)phenol393-77-158 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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