2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene

C8H6ClF2NO3 — CID 43472992

IUPAC2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(CCl)c1
InChIInChI=1S/C8H6ClF2NO3/c9-4-5-3-6(12(13)14)1-2-7(5)15-8(10)11/h1-3,8H,4H2
InChIKeyNMCSTDYVFBTUSK-UHFFFAOYSA-N
MW237.59 g/mol
LogP2.93
Rot. Bonds4

About 2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene

2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene (PubChem CID 43472992) has the molecular formula C8H6ClF2NO3 and a molecular weight of 237.59 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
PubChem CID43472992
Molecular FormulaC8H6ClF2NO3
Molecular Weight237.59 g/mol
Exact Mass237.00
IUPAC Name2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(CCl)c1
InChIInChI=1S/C8H6ClF2NO3/c9-4-5-3-6(12(13)14)1-2-7(5)15-8(10)11/h1-3,8H,4H2
InChIKeyNMCSTDYVFBTUSK-UHFFFAOYSA-N
XLogP2.93
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.59
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 55148367
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate
CID 170883403
2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide
CID 169366177
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
CID 70700209
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930597
2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]-4-nitrobenzene
CID 43473008
1-[[[2-(difluoromethoxy)-5-nitrophenyl]methylamino]methyl]cyclohexan-1-ol
CID 110922663
2-(chloromethyl)-4-fluoro-1-(4-nitrophenoxy)benzene
CID 54915564

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene?
The IUPAC name of 2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene (CID 43472992) is 2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene.
What is the SMILES notation for 2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene?
The canonical SMILES for 2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(OC(F)F)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene?
The InChIKey is NMCSTDYVFBTUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO3/c9-4-5-3-6(12(13)14)1-2-7(5)15-8(10)11/h1-3,8H,4H2.
What are the key properties of 2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene?
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene has a molecular weight of 237.59 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene is sourced from PubChem (CID 43472992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).