1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene

C14H10BrF2NO3 — CID 43659005

IUPAC1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1OCc1cccc(F)c1F
InChIInChI=1S/C14H10BrF2NO3/c15-7-9-4-5-13(12(6-9)18(19)20)21-8-10-2-1-3-11(16)14(10)17/h1-6H,7-8H2
InChIKeyOZCZUCPGFLSXKF-UHFFFAOYSA-N
MW358.14 g/mol
LogP4.35
Rot. Bonds5

About 1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene

1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene (PubChem CID 43659005) has the molecular formula C14H10BrF2NO3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene
PubChem CID43659005
Molecular FormulaC14H10BrF2NO3
Molecular Weight358.14 g/mol
Exact Mass356.98
IUPAC Name1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1OCc1cccc(F)c1F
InChIInChI=1S/C14H10BrF2NO3/c15-7-9-4-5-13(12(6-9)18(19)20)21-8-10-2-1-3-11(16)14(10)17/h1-6H,7-8H2
InChIKeyOZCZUCPGFLSXKF-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

4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
CID 43141649
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349917
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930608
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 63535168
[4-[(2,6-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 114930513
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
CID 114850357
[4-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760
2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
CID 43141647
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene (CID 43659005) is 1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene is O=[N+]([O-])c1cc(CBr)ccc1OCc1cccc(F)c1F.
What is the InChIKey of 1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene?
The InChIKey is OZCZUCPGFLSXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO3/c15-7-9-4-5-13(12(6-9)18(19)20)21-8-10-2-1-3-11(16)14(10)17/h1-6H,7-8H2.
What are the key properties of 1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene?
1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-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 1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene is sourced from PubChem (CID 43659005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).