1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene

C7H4BrClFNO2 — CID 117062601

IUPAC1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)c(Cl)cc1F
InChIInChI=1S/C7H4BrClFNO2/c8-3-4-1-7(11(12)13)6(10)2-5(4)9/h1-2H,3H2
InChIKeyADEVJEGHGNWVMP-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.28
Rot. Bonds2

About 1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene

1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene (PubChem CID 117062601) has the molecular formula C7H4BrClFNO2 and a molecular weight of 268.47 g/mol. Its IUPAC name is 1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
PubChem CID117062601
Molecular FormulaC7H4BrClFNO2
Molecular Weight268.47 g/mol
Exact Mass266.91
IUPAC Name1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)c(Cl)cc1F
InChIInChI=1S/C7H4BrClFNO2/c8-3-4-1-7(11(12)13)6(10)2-5(4)9/h1-2H,3H2
InChIKeyADEVJEGHGNWVMP-UHFFFAOYSA-N
XLogP3.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
CID 67469276
2-chloro-4-fluoro-5-nitrobenzoyl iodide
CID 167464714
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol
CID 158430373
N-(2-chloro-4-fluoro-5-nitrophenyl)acetamide
CID 18365929

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene (CID 117062601) is 1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene is O=[N+]([O-])c1cc(CBr)c(Cl)cc1F.
What is the InChIKey of 1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene?
The InChIKey is ADEVJEGHGNWVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClFNO2/c8-3-4-1-7(11(12)13)6(10)2-5(4)9/h1-2H,3H2.
What are the key properties of 1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene?
1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene has a molecular weight of 268.47 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene is sourced from PubChem (CID 117062601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).