2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene

C14H10BrF2NO3 — CID 114930608

IUPAC2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
SMILESO=[N+]([O-])c1ccc(CBr)cc1OCc1c(F)cccc1F
InChIInChI=1S/C14H10BrF2NO3/c15-7-9-4-5-13(18(19)20)14(6-9)21-8-10-11(16)2-1-3-12(10)17/h1-6H,7-8H2
InChIKeyMOENVAOAMMWWBP-UHFFFAOYSA-N
MW358.14 g/mol
LogP4.35
Rot. Bonds5

About 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene

2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene (PubChem CID 114930608) has the molecular formula C14H10BrF2NO3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
PubChem CID114930608
Molecular FormulaC14H10BrF2NO3
Molecular Weight358.14 g/mol
Exact Mass356.98
IUPAC Name2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
SMILESO=[N+]([O-])c1ccc(CBr)cc1OCc1c(F)cccc1F
InChIInChI=1S/C14H10BrF2NO3/c15-7-9-4-5-13(18(19)20)14(6-9)21-8-10-11(16)2-1-3-12(10)17/h1-6H,7-8H2
InChIKeyMOENVAOAMMWWBP-UHFFFAOYSA-N
XLogP4.35
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 54.35
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

[3-[(2-chloro-6-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 62116426
4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
CID 114850357
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
[4-[(2,6-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 114930513
1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene
CID 43659005
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
CID 62114705
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
CID 63534712
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349917
4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile
CID 63881772

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene?
The IUPAC name of 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene (CID 114930608) is 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene is O=[N+]([O-])c1ccc(CBr)cc1OCc1c(F)cccc1F.
What is the InChIKey of 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene?
The InChIKey is MOENVAOAMMWWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO3/c15-7-9-4-5-13(18(19)20)14(6-9)21-8-10-11(16)2-1-3-12(10)17/h1-6H,7-8H2.
What are the key properties of 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene?
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 358.14 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 114930608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).