1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene

C10H6ClF2NO2 — CID 170468379

IUPAC1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)c(C#CCCCl)cc1F
InChIInChI=1S/C10H6ClF2NO2/c11-4-2-1-3-7-5-9(13)10(14(15)16)6-8(7)12/h5-6H,2,4H2
InChIKeyQKNQIALXTVYNGW-UHFFFAOYSA-N
MW245.61 g/mol
LogP2.85
Rot. Bonds2

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

1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene (PubChem CID 170468379) has the molecular formula C10H6ClF2NO2 and a molecular weight of 245.61 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
PubChem CID170468379
Molecular FormulaC10H6ClF2NO2
Molecular Weight245.61 g/mol
Exact Mass245.01
IUPAC Name1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)c(C#CCCCl)cc1F
InChIInChI=1S/C10H6ClF2NO2/c11-4-2-1-3-7-5-9(13)10(14(15)16)6-8(7)12/h5-6H,2,4H2
InChIKeyQKNQIALXTVYNGW-UHFFFAOYSA-N
XLogP2.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.61
LogP ≤ 52.85
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

4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
CID 170467805
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487212
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
CID 170475473
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
CID 170467657
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine
CID 170468087
4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile
CID 170475486

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene (CID 170468379) is 1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene is O=[N+]([O-])c1cc(F)c(C#CCCCl)cc1F.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene?
The InChIKey is QKNQIALXTVYNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO2/c11-4-2-1-3-7-5-9(13)10(14(15)16)6-8(7)12/h5-6H,2,4H2.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene?
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene has a molecular weight of 245.61 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene is sourced from PubChem (CID 170468379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).