1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene

C7H2ClF3N2O4 — CID 23622463

IUPAC1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1c(Cl)c(F)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H2ClF3N2O4/c8-3-2(1-12(14)15)7(13(16)17)6(11)5(10)4(3)9/h1H2
InChIKeyUUFZYEBFCXZMCR-UHFFFAOYSA-N
MW270.55 g/mol
LogP2.44
Rot. Bonds3

About 1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene

1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene (PubChem CID 23622463) has the molecular formula C7H2ClF3N2O4 and a molecular weight of 270.55 g/mol. Its IUPAC name is 1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene.

Molecular Properties

Compound Name1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene
PubChem CID23622463
Molecular FormulaC7H2ClF3N2O4
Molecular Weight270.55 g/mol
Exact Mass269.97
IUPAC Name1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1c(Cl)c(F)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H2ClF3N2O4/c8-3-2(1-12(14)15)7(13(16)17)6(11)5(10)4(3)9/h1H2
InChIKeyUUFZYEBFCXZMCR-UHFFFAOYSA-N
XLogP2.44
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.55
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-3,4,5-trifluoro-6-nitroaniline
CID 18929896
1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene
CID 18920667
1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
CID 118841547
1,4-dichloro-2-fluoro-3-(nitromethyl)benzene
CID 144649492
2,6-dichloro-3,5-difluoro-4-nitrophenol
CID 14405001
5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole
CID 23354169
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene
CID 130788055
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
CID 20542160
1,2,4,5-tetrafluoro-3-iodo-6-nitrobenzene
CID 23234800
1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 91872104

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene?
The IUPAC name of 1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene (CID 23622463) is 1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene.
What is the SMILES notation for 1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene?
The canonical SMILES for 1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene is O=[N+]([O-])Cc1c(Cl)c(F)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene?
The InChIKey is UUFZYEBFCXZMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF3N2O4/c8-3-2(1-12(14)15)7(13(16)17)6(11)5(10)4(3)9/h1H2.
What are the key properties of 1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene?
1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene has a molecular weight of 270.55 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene is sourced from PubChem (CID 23622463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).