1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene

C14H10BrF2NO2 — CID 63017820

IUPAC1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
SMILESO=[N+]([O-])c1ccc(CC(Br)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C14H10BrF2NO2/c15-14(10-6-11(16)8-12(17)7-10)5-9-1-3-13(4-2-9)18(19)20/h1-4,6-8,14H,5H2
InChIKeyVBICQFQJGGHUGG-UHFFFAOYSA-N
MW342.14 g/mol
LogP4.55
Rot. Bonds4

About 1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene

1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene (PubChem CID 63017820) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
PubChem CID63017820
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
SMILESO=[N+]([O-])c1ccc(CC(Br)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C14H10BrF2NO2/c15-14(10-6-11(16)8-12(17)7-10)5-9-1-3-13(4-2-9)18(19)20/h1-4,6-8,14H,5H2
InChIKeyVBICQFQJGGHUGG-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-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63543288
2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
CID 107958028
1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461161
2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan
CID 63017990
1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol
CID 107957861
4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene
CID 63544495
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63543120
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
CID 63016833

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene?
The IUPAC name of 1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene (CID 63017820) is 1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene is O=[N+]([O-])c1ccc(CC(Br)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene?
The InChIKey is VBICQFQJGGHUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-14(10-6-11(16)8-12(17)7-10)5-9-1-3-13(4-2-9)18(19)20/h1-4,6-8,14H,5H2.
What are the key properties of 1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene?
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-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 1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene is sourced from PubChem (CID 63017820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).