1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene

C14H10BrClFNO3 — CID 107349917

IUPAC1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(COc2ccc(CBr)cc2Cl)c1F
InChIInChI=1S/C14H10BrClFNO3/c15-7-9-4-5-13(11(16)6-9)21-8-10-2-1-3-12(14(10)17)18(19)20/h1-6H,7-8H2
InChIKeyUPUQFJRHUMOCHT-UHFFFAOYSA-N
MW374.59 g/mol
LogP4.86
Rot. Bonds5

About 1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene

1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene (PubChem CID 107349917) has the molecular formula C14H10BrClFNO3 and a molecular weight of 374.59 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
PubChem CID107349917
Molecular FormulaC14H10BrClFNO3
Molecular Weight374.59 g/mol
Exact Mass372.95
IUPAC Name1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(COc2ccc(CBr)cc2Cl)c1F
InChIInChI=1S/C14H10BrClFNO3/c15-7-9-4-5-13(11(16)6-9)21-8-10-2-1-3-12(14(10)17)18(19)20/h1-6H,7-8H2
InChIKeyUPUQFJRHUMOCHT-UHFFFAOYSA-N
XLogP4.86
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 54.86
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

1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene
CID 43659005
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
1-[(4-chloro-2-methylphenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348630
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
1,3,5-trichloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzene
CID 107348680
4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
CID 114850357
2-(bromomethyl)-3-[(2-fluoro-3-nitrophenyl)methoxy]-6-methylpyridine
CID 107349923
2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene
CID 107348758
4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691777
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]naphthalene
CID 63534211

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene?
The IUPAC name of 1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene (CID 107349917) is 1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene?
The canonical SMILES for 1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene is O=[N+]([O-])c1cccc(COc2ccc(CBr)cc2Cl)c1F.
What is the InChIKey of 1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene?
The InChIKey is UPUQFJRHUMOCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO3/c15-7-9-4-5-13(11(16)6-9)21-8-10-2-1-3-12(14(10)17)18(19)20/h1-6H,7-8H2.
What are the key properties of 1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene?
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene has a molecular weight of 374.59 g/mol, XLogP of 4.86, 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-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 107349917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).