1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene

C10H6BrF2NO2 — CID 170466752

IUPAC1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(F)cc1C#CCCBr
InChIInChI=1S/C10H6BrF2NO2/c11-4-2-1-3-7-5-8(12)6-9(13)10(7)14(15)16/h5-6H,2,4H2
InChIKeyHXVOTQBIUKQJLI-UHFFFAOYSA-N
MW290.06 g/mol
LogP3.01
Rot. Bonds2

About 1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene

1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene (PubChem CID 170466752) has the molecular formula C10H6BrF2NO2 and a molecular weight of 290.06 g/mol. Its IUPAC name is 1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene
PubChem CID170466752
Molecular FormulaC10H6BrF2NO2
Molecular Weight290.06 g/mol
Exact Mass288.95
IUPAC Name1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(F)cc1C#CCCBr
InChIInChI=1S/C10H6BrF2NO2/c11-4-2-1-3-7-5-8(12)6-9(13)10(7)14(15)16/h5-6H,2,4H2
InChIKeyHXVOTQBIUKQJLI-UHFFFAOYSA-N
XLogP3.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.06
LogP ≤ 53.01
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene
CID 170466504
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380
5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170466786
4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide
CID 170466747
3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine
CID 170465819
4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
CID 170467136
2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde
CID 170466779
3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine
CID 169464151
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
3,5-difluoro-2-nitrobenzoic acid
CID 2783365

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene?
The IUPAC name of 1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene (CID 170466752) is 1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene.
What is the SMILES notation for 1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene?
The canonical SMILES for 1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene is O=[N+]([O-])c1c(F)cc(F)cc1C#CCCBr.
What is the InChIKey of 1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene?
The InChIKey is HXVOTQBIUKQJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO2/c11-4-2-1-3-7-5-8(12)6-9(13)10(7)14(15)16/h5-6H,2,4H2.
What are the key properties of 1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene?
1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene has a molecular weight of 290.06 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene is sourced from PubChem (CID 170466752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).