1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene

C7H2ClF4NO2 — CID 58919797

IUPAC1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1F
InChIInChI=1S/C7H2ClF4NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H
InChIKeyIGABOSIUTLTMLJ-UHFFFAOYSA-N
MW243.54 g/mol
LogP3.41
Rot. Bonds1

About 1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene

1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 58919797) has the molecular formula C7H2ClF4NO2 and a molecular weight of 243.54 g/mol. Its IUPAC name is 1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
PubChem CID58919797
Molecular FormulaC7H2ClF4NO2
Molecular Weight243.54 g/mol
Exact Mass242.97
IUPAC Name1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1F
InChIInChI=1S/C7H2ClF4NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H
InChIKeyIGABOSIUTLTMLJ-UHFFFAOYSA-N
XLogP3.41
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154391342
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]formamide
CID 168651175
[4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine
CID 171015761
2-chloro-4-fluoro-5-nitrobenzoyl iodide
CID 167464714
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
CID 117062601
2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610434
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine
CID 151585241
1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene (CID 58919797) is 1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1F.
What is the InChIKey of 1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is IGABOSIUTLTMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF4NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H.
What are the key properties of 1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene?
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 243.54 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 58919797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).