1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene

C6Cl2F3NO2 — CID 118841547

IUPAC1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
SMILESO=[N+]([O-])c1c(F)c(Cl)c(F)c(F)c1Cl
InChIInChI=1S/C6Cl2F3NO2/c7-1-3(9)4(10)2(8)6(5(1)11)12(13)14
InChIKeyCXHDKGJDTAFGEE-UHFFFAOYSA-N
MW245.97 g/mol
LogP3.32
Rot. Bonds1

About 1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene

1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene (PubChem CID 118841547) has the molecular formula C6Cl2F3NO2 and a molecular weight of 245.97 g/mol. Its IUPAC name is 1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene.

Molecular Properties

Compound Name1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
PubChem CID118841547
Molecular FormulaC6Cl2F3NO2
Molecular Weight245.97 g/mol
Exact Mass244.93
IUPAC Name1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
SMILESO=[N+]([O-])c1c(F)c(Cl)c(F)c(F)c1Cl
InChIInChI=1S/C6Cl2F3NO2/c7-1-3(9)4(10)2(8)6(5(1)11)12(13)14
InChIKeyCXHDKGJDTAFGEE-UHFFFAOYSA-N
XLogP3.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.97
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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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Related Compounds

1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795
2,6-dichloro-3,5-difluoro-4-nitrophenol
CID 14405001
2-chloro-3,4,5-trifluoro-6-nitroaniline
CID 18929896
1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene
CID 23622463
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
CID 20542160
4-chloro-3,5-difluoro-N-methyl-2-nitroaniline
CID 122497392
4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid
CID 139696643
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene?
The IUPAC name of 1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene (CID 118841547) is 1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene.
What is the SMILES notation for 1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene?
The canonical SMILES for 1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene is O=[N+]([O-])c1c(F)c(Cl)c(F)c(F)c1Cl.
What is the InChIKey of 1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene?
The InChIKey is CXHDKGJDTAFGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl2F3NO2/c7-1-3(9)4(10)2(8)6(5(1)11)12(13)14.
What are the key properties of 1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene?
1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene has a molecular weight of 245.97 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene is sourced from PubChem (CID 118841547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).