1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene

C9H8ClF2NO3 — CID 63599005

IUPAC1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)c(OCCCCl)cc1F
InChIInChI=1S/C9H8ClF2NO3/c10-2-1-3-16-9-5-6(11)8(13(14)15)4-7(9)12/h4-5H,1-3H2
InChIKeyAWDWHMOPOFFQBY-UHFFFAOYSA-N
MW251.62 g/mol
LogP2.88
Rot. Bonds5

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

1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene (PubChem CID 63599005) has the molecular formula C9H8ClF2NO3 and a molecular weight of 251.62 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
PubChem CID63599005
Molecular FormulaC9H8ClF2NO3
Molecular Weight251.62 g/mol
Exact Mass251.02
IUPAC Name1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)c(OCCCCl)cc1F
InChIInChI=1S/C9H8ClF2NO3/c10-2-1-3-16-9-5-6(11)8(13(14)15)4-7(9)12/h4-5H,1-3H2
InChIKeyAWDWHMOPOFFQBY-UHFFFAOYSA-N
XLogP2.88
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.62
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
3-(2,5-difluoro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77002379
1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine
CID 63597783
5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide
CID 65258662
5-chloro-2-(2,5-difluoro-4-nitrophenoxy)pyridine
CID 66234348
4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid
CID 63599027
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene?
The IUPAC name of 1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene (CID 63599005) is 1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene.
What is the SMILES notation for 1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene?
The canonical SMILES for 1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene is O=[N+]([O-])c1cc(F)c(OCCCCl)cc1F.
What is the InChIKey of 1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene?
The InChIKey is AWDWHMOPOFFQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO3/c10-2-1-3-16-9-5-6(11)8(13(14)15)4-7(9)12/h4-5H,1-3H2.
What are the key properties of 1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene?
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene has a molecular weight of 251.62 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene is sourced from PubChem (CID 63599005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).