1-bromo-4-[fluoro(nitro)methyl]benzene

C7H5BrFNO2 — CID 11299267

IUPAC1-bromo-4-[fluoro(nitro)methyl]benzene
SMILESO=[N+]([O-])C(F)c1ccc(Br)cc1
InChIInChI=1S/C7H5BrFNO2/c8-6-3-1-5(2-4-6)7(9)10(11)12/h1-4,7H
InChIKeyKMTRMQINAQOKEO-UHFFFAOYSA-N
MW234.02 g/mol
LogP2.69
Rot. Bonds2

About 1-bromo-4-[fluoro(nitro)methyl]benzene

1-bromo-4-[fluoro(nitro)methyl]benzene (PubChem CID 11299267) has the molecular formula C7H5BrFNO2 and a molecular weight of 234.02 g/mol. Its IUPAC name is 1-bromo-4-[fluoro(nitro)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[fluoro(nitro)methyl]benzene
PubChem CID11299267
Molecular FormulaC7H5BrFNO2
Molecular Weight234.02 g/mol
Exact Mass232.95
IUPAC Name1-bromo-4-[fluoro(nitro)methyl]benzene
SMILESO=[N+]([O-])C(F)c1ccc(Br)cc1
InChIInChI=1S/C7H5BrFNO2/c8-6-3-1-5(2-4-6)7(9)10(11)12/h1-4,7H
InChIKeyKMTRMQINAQOKEO-UHFFFAOYSA-N
XLogP2.69
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.02
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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-bromo-4-[fluoro(nitro)methyl]benzene?
The IUPAC name of 1-bromo-4-[fluoro(nitro)methyl]benzene (CID 11299267) is 1-bromo-4-[fluoro(nitro)methyl]benzene.
What is the SMILES notation for 1-bromo-4-[fluoro(nitro)methyl]benzene?
The canonical SMILES for 1-bromo-4-[fluoro(nitro)methyl]benzene is O=[N+]([O-])C(F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[fluoro(nitro)methyl]benzene?
The InChIKey is KMTRMQINAQOKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2/c8-6-3-1-5(2-4-6)7(9)10(11)12/h1-4,7H.
What are the key properties of 1-bromo-4-[fluoro(nitro)methyl]benzene?
1-bromo-4-[fluoro(nitro)methyl]benzene has a molecular weight of 234.02 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[fluoro(nitro)methyl]benzene is sourced from PubChem (CID 11299267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).