1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene

C14H10BrClFNO3 — CID 115956808

IUPAC1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
SMILESO=[N+]([O-])c1ccc(Cl)cc1COc1c(F)cccc1CBr
InChIInChI=1S/C14H10BrClFNO3/c15-7-9-2-1-3-12(17)14(9)21-8-10-6-11(16)4-5-13(10)18(19)20/h1-6H,7-8H2
InChIKeyREQMZDBRZBTSOS-UHFFFAOYSA-N
MW374.59 g/mol
LogP4.86
Rot. Bonds5

About 1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene

1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene (PubChem CID 115956808) has the molecular formula C14H10BrClFNO3 and a molecular weight of 374.59 g/mol. Its IUPAC name is 1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
PubChem CID115956808
Molecular FormulaC14H10BrClFNO3
Molecular Weight374.59 g/mol
Exact Mass372.95
IUPAC Name1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
SMILESO=[N+]([O-])c1ccc(Cl)cc1COc1c(F)cccc1CBr
InChIInChI=1S/C14H10BrClFNO3/c15-7-9-2-1-3-12(17)14(9)21-8-10-6-11(16)4-5-13(10)18(19)20/h1-6H,7-8H2
InChIKeyREQMZDBRZBTSOS-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-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 115956803
2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzaldehyde
CID 115955758
1-chloro-3-(chloromethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 115956577
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene
CID 79557676
2-[(4-chloro-2-nitrophenyl)methoxy]-3-fluorobenzaldehyde
CID 115955783
3-[(5-chloro-2-nitrophenyl)methoxy]phenol
CID 79579722
1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
CID 63535205
1-(bromomethyl)-2-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorobenzene
CID 112614047
1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene
CID 83051816
1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349915
3-[(5-chloro-2-nitrophenyl)methoxy]aniline
CID 79579913
1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene
CID 115956758

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene?
The IUPAC name of 1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene (CID 115956808) is 1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene.
What is the SMILES notation for 1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene?
The canonical SMILES for 1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene is O=[N+]([O-])c1ccc(Cl)cc1COc1c(F)cccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene?
The InChIKey is REQMZDBRZBTSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO3/c15-7-9-2-1-3-12(17)14(9)21-8-10-6-11(16)4-5-13(10)18(19)20/h1-6H,7-8H2.
What are the key properties of 1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene?
1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene 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-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene is sourced from PubChem (CID 115956808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).