4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene

C14H10BrF2NO2 — CID 63018155

IUPAC4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene
SMILESO=[N+]([O-])c1ccccc1CC(Br)c1ccc(F)c(F)c1
InChIInChI=1S/C14H10BrF2NO2/c15-11(9-5-6-12(16)13(17)8-9)7-10-3-1-2-4-14(10)18(19)20/h1-6,8,11H,7H2
InChIKeyGXHPAHHVUOBWTD-UHFFFAOYSA-N
MW342.14 g/mol
LogP4.55
Rot. Bonds4

About 4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene

4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene (PubChem CID 63018155) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene
PubChem CID63018155
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene
SMILESO=[N+]([O-])c1ccccc1CC(Br)c1ccc(F)c(F)c1
InChIInChI=1S/C14H10BrF2NO2/c15-11(9-5-6-12(16)13(17)8-9)7-10-3-1-2-4-14(10)18(19)20/h1-6,8,11H,7H2
InChIKeyGXHPAHHVUOBWTD-UHFFFAOYSA-N
XLogP4.55
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
CID 63542749
2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene
CID 81488609
1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
CID 63543788
2-[1-bromo-2-(2-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63542399
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
4-[1-bromo-2-(2-methoxyphenyl)ethyl]-1,2-difluorobenzene
CID 63440149
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2-fluorophenyl)-3-(2-nitrophenyl)propan-2-amine
CID 65017800
1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene
CID 63017760
1-(3,5-dichlorophenyl)-2-(2-nitrophenyl)ethanol
CID 63017856
3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene
CID 79807630
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
CID 55652813

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene?
The IUPAC name of 4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene (CID 63018155) is 4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene is O=[N+]([O-])c1ccccc1CC(Br)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene?
The InChIKey is GXHPAHHVUOBWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-11(9-5-6-12(16)13(17)8-9)7-10-3-1-2-4-14(10)18(19)20/h1-6,8,11H,7H2.
What are the key properties of 4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene?
4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene has a molecular weight of 342.14 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene is sourced from PubChem (CID 63018155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).