4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene

C14H10BrClFNO3 — CID 107691777

IUPAC4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(CBr)cc2F)c(Cl)c1
InChIInChI=1S/C14H10BrClFNO3/c15-7-9-1-4-14(13(17)5-9)21-8-10-2-3-11(18(19)20)6-12(10)16/h1-6H,7-8H2
InChIKeyFMZGRLDRNJFECP-UHFFFAOYSA-N
MW374.59 g/mol
LogP4.86
Rot. Bonds5

About 4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene

4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene (PubChem CID 107691777) has the molecular formula C14H10BrClFNO3 and a molecular weight of 374.59 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
PubChem CID107691777
Molecular FormulaC14H10BrClFNO3
Molecular Weight374.59 g/mol
Exact Mass372.95
IUPAC Name4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(CBr)cc2F)c(Cl)c1
InChIInChI=1S/C14H10BrClFNO3/c15-7-9-1-4-14(13(17)5-9)21-8-10-2-3-11(18(19)20)6-12(10)16/h1-6H,7-8H2
InChIKeyFMZGRLDRNJFECP-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

4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691373
1-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-chloro-4-fluorobenzene
CID 107691509
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene
CID 114672979
4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene
CID 107691619
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
2,4-dichloro-5-[(2-fluoro-4-nitrophenoxy)methyl]pyridine
CID 116519429
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
CID 106864563
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349917

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene?
The IUPAC name of 4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene (CID 107691777) is 4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene?
The canonical SMILES for 4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene is O=[N+]([O-])c1ccc(COc2ccc(CBr)cc2F)c(Cl)c1.
What is the InChIKey of 4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene?
The InChIKey is FMZGRLDRNJFECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO3/c15-7-9-1-4-14(13(17)5-9)21-8-10-2-3-11(18(19)20)6-12(10)16/h1-6H,7-8H2.
What are the key properties of 4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene?
4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-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 4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene is sourced from PubChem (CID 107691777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).