2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene

C14H10BrF2NO3 — CID 105404309

IUPAC2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCc2cc(F)cc(F)c2)c(CBr)c1
InChIInChI=1S/C14H10BrF2NO3/c15-7-10-5-13(18(19)20)1-2-14(10)21-8-9-3-11(16)6-12(17)4-9/h1-6H,7-8H2
InChIKeyQIEFASJVNNKDGL-UHFFFAOYSA-N
MW358.14 g/mol
LogP4.35
Rot. Bonds5

About 2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene

2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene (PubChem CID 105404309) has the molecular formula C14H10BrF2NO3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
PubChem CID105404309
Molecular FormulaC14H10BrF2NO3
Molecular Weight358.14 g/mol
Exact Mass356.98
IUPAC Name2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCc2cc(F)cc(F)c2)c(CBr)c1
InChIInChI=1S/C14H10BrF2NO3/c15-7-10-5-13(18(19)20)1-2-14(10)21-8-9-3-11(16)6-12(17)4-9/h1-6H,7-8H2
InChIKeyQIEFASJVNNKDGL-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-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 43473066
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
CID 107699082
3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 104799091
4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene
CID 107691619
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
CID 106864563
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980595
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
CID 61029024

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene?
The IUPAC name of 2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene (CID 105404309) is 2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene?
The canonical SMILES for 2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene is O=[N+]([O-])c1ccc(OCc2cc(F)cc(F)c2)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene?
The InChIKey is QIEFASJVNNKDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO3/c15-7-10-5-13(18(19)20)1-2-14(10)21-8-9-3-11(16)6-12(17)4-9/h1-6H,7-8H2.
What are the key properties of 2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene?
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene 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 2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene is sourced from PubChem (CID 105404309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).