4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene

C14H10BrF2NO3 — CID 107691619

IUPAC4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1cc(F)cc(COc2ccc(CBr)cc2F)c1
InChIInChI=1S/C14H10BrF2NO3/c15-7-9-1-2-14(13(17)5-9)21-8-10-3-11(16)6-12(4-10)18(19)20/h1-6H,7-8H2
InChIKeyXEXLNRJUPGHVOS-UHFFFAOYSA-N
MW358.14 g/mol
LogP4.35
Rot. Bonds5

About 4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene

4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene (PubChem CID 107691619) has the molecular formula C14H10BrF2NO3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene
PubChem CID107691619
Molecular FormulaC14H10BrF2NO3
Molecular Weight358.14 g/mol
Exact Mass356.98
IUPAC Name4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1cc(F)cc(COc2ccc(CBr)cc2F)c1
InChIInChI=1S/C14H10BrF2NO3/c15-7-9-1-2-14(13(17)5-9)21-8-10-3-11(16)6-12(4-10)18(19)20/h1-6H,7-8H2
InChIKeyXEXLNRJUPGHVOS-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-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzaldehyde
CID 107689434
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 107670429
4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691777
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
CID 105404309
4-(bromomethyl)-2-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 107691588
[3-chloro-4-[(3-fluoro-5-nitrophenyl)methoxy]phenyl]methanol
CID 115980729
5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980595
4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline
CID 115981173
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylbenzene
CID 107662043
[3-[(3-fluoro-5-nitrophenyl)methoxy]-6-methyl-2-pyridinyl]methanamine
CID 115980216
1-[(3-fluoro-5-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432395

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene?
The IUPAC name of 4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene (CID 107691619) is 4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene?
The canonical SMILES for 4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1cc(F)cc(COc2ccc(CBr)cc2F)c1.
What is the InChIKey of 4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene?
The InChIKey is XEXLNRJUPGHVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO3/c15-7-9-1-2-14(13(17)5-9)21-8-10-3-11(16)6-12(4-10)18(19)20/h1-6H,7-8H2.
What are the key properties of 4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene?
4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene 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 4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 107691619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).