3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene

C12H6Cl2F4N2O2 — CID 159546994

IUPAC3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene
SMILESNc1cc(F)c(F)c(Cl)c1.O=[N+]([O-])c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C6H2ClF2NO2.C6H4ClF2N/c7-4-1-3(10(11)12)2-5(8)6(4)9;7-4-1-3(10)2-5(8)6(4)9/h1-2H;1-2H,10H2
InChIKeyMEXRATXRIDLRFX-UHFFFAOYSA-N
MW357.09 g/mol
LogP4.73
Rot. Bonds1

About 3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene

3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene (PubChem CID 159546994) has the molecular formula C12H6Cl2F4N2O2 and a molecular weight of 357.09 g/mol. Its IUPAC name is 3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene.

Molecular Properties

Compound Name3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene
PubChem CID159546994
Molecular FormulaC12H6Cl2F4N2O2
Molecular Weight357.09 g/mol
Exact Mass355.97
IUPAC Name3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene
SMILESNc1cc(F)c(F)c(Cl)c1.O=[N+]([O-])c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C6H2ClF2NO2.C6H4ClF2N/c7-4-1-3(10(11)12)2-5(8)6(4)9;7-4-1-3(10)2-5(8)6(4)9/h1-2H;1-2H,10H2
InChIKeyMEXRATXRIDLRFX-UHFFFAOYSA-N
XLogP4.73
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.09
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene?
The IUPAC name of 3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene (CID 159546994) is 3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene.
What is the SMILES notation for 3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene?
The canonical SMILES for 3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene is Nc1cc(F)c(F)c(Cl)c1.O=[N+]([O-])c1cc(F)c(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene?
The InChIKey is MEXRATXRIDLRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF2NO2.C6H4ClF2N/c7-4-1-3(10(11)12)2-5(8)6(4)9;7-4-1-3(10)2-5(8)6(4)9/h1-2H;1-2H,10H2.
What are the key properties of 3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene?
3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene has a molecular weight of 357.09 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene is sourced from PubChem (CID 159546994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).