1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene

C13H8ClF2NO3 — CID 63269550

IUPAC1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(COc2cc(F)ccc2F)c1
InChIInChI=1S/C13H8ClF2NO3/c14-11-3-2-10(17(18)19)5-8(11)7-20-13-6-9(15)1-4-12(13)16/h1-6H,7H2
InChIKeyLBNPOLOTQHLOFR-UHFFFAOYSA-N
MW299.66 g/mol
LogP4.11
Rot. Bonds4

About 1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene

1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene (PubChem CID 63269550) has the molecular formula C13H8ClF2NO3 and a molecular weight of 299.66 g/mol. Its IUPAC name is 1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene
PubChem CID63269550
Molecular FormulaC13H8ClF2NO3
Molecular Weight299.66 g/mol
Exact Mass299.02
IUPAC Name1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(COc2cc(F)ccc2F)c1
InChIInChI=1S/C13H8ClF2NO3/c14-11-3-2-10(17(18)19)5-8(11)7-20-13-6-9(15)1-4-12(13)16/h1-6H,7H2
InChIKeyLBNPOLOTQHLOFR-UHFFFAOYSA-N
XLogP4.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.66
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dichlorophenyl)methoxy]-4-nitroaniline
CID 67474125
1-chloro-2-[(2-methylphenoxy)methyl]-4-nitrobenzene
CID 43169195
1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene
CID 114672979
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-4-nitrobenzene
CID 83231215
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
[2-[(5-chloro-2-fluorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 103046384
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
1-fluoro-2-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylbenzene
CID 64853757
2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]-4-nitrobenzene
CID 43473008
2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
[3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616651
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene?
The IUPAC name of 1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene (CID 63269550) is 1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(COc2cc(F)ccc2F)c1.
What is the InChIKey of 1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene?
The InChIKey is LBNPOLOTQHLOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO3/c14-11-3-2-10(17(18)19)5-8(11)7-20-13-6-9(15)1-4-12(13)16/h1-6H,7H2.
What are the key properties of 1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene?
1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene has a molecular weight of 299.66 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene is sourced from PubChem (CID 63269550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).