1,4-dichloro-2-fluoro-3-(nitromethyl)benzene

C7H4Cl2FNO2 — CID 144649492

IUPAC1,4-dichloro-2-fluoro-3-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C7H4Cl2FNO2/c8-5-1-2-6(9)7(10)4(5)3-11(12)13/h1-2H,3H2
InChIKeyRGISHQNGAVHQJA-UHFFFAOYSA-N
MW224.02 g/mol
LogP2.91
Rot. Bonds2

About 1,4-dichloro-2-fluoro-3-(nitromethyl)benzene

1,4-dichloro-2-fluoro-3-(nitromethyl)benzene (PubChem CID 144649492) has the molecular formula C7H4Cl2FNO2 and a molecular weight of 224.02 g/mol. Its IUPAC name is 1,4-dichloro-2-fluoro-3-(nitromethyl)benzene.

Molecular Properties

Compound Name1,4-dichloro-2-fluoro-3-(nitromethyl)benzene
PubChem CID144649492
Molecular FormulaC7H4Cl2FNO2
Molecular Weight224.02 g/mol
Exact Mass222.96
IUPAC Name1,4-dichloro-2-fluoro-3-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C7H4Cl2FNO2/c8-5-1-2-6(9)7(10)4(5)3-11(12)13/h1-2H,3H2
InChIKeyRGISHQNGAVHQJA-UHFFFAOYSA-N
XLogP2.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.02
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 1,4-dichloro-2-fluoro-3-(nitromethyl)benzene?
The IUPAC name of 1,4-dichloro-2-fluoro-3-(nitromethyl)benzene (CID 144649492) is 1,4-dichloro-2-fluoro-3-(nitromethyl)benzene.
What is the SMILES notation for 1,4-dichloro-2-fluoro-3-(nitromethyl)benzene?
The canonical SMILES for 1,4-dichloro-2-fluoro-3-(nitromethyl)benzene is O=[N+]([O-])Cc1c(Cl)ccc(Cl)c1F.
What is the InChIKey of 1,4-dichloro-2-fluoro-3-(nitromethyl)benzene?
The InChIKey is RGISHQNGAVHQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2FNO2/c8-5-1-2-6(9)7(10)4(5)3-11(12)13/h1-2H,3H2.
What are the key properties of 1,4-dichloro-2-fluoro-3-(nitromethyl)benzene?
1,4-dichloro-2-fluoro-3-(nitromethyl)benzene has a molecular weight of 224.02 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-fluoro-3-(nitromethyl)benzene is sourced from PubChem (CID 144649492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).