1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene

C7H4BrClFNO2 — CID 130894669

IUPAC1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)cc(Br)c1F
InChIInChI=1S/C7H4BrClFNO2/c8-5-1-4(3-9)2-6(7(5)10)11(12)13/h1-2H,3H2
InChIKeyWKJNMQMSHGEMAH-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.24
Rot. Bonds2

About 1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene

1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene (PubChem CID 130894669) has the molecular formula C7H4BrClFNO2 and a molecular weight of 268.47 g/mol. Its IUPAC name is 1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
PubChem CID130894669
Molecular FormulaC7H4BrClFNO2
Molecular Weight268.47 g/mol
Exact Mass266.91
IUPAC Name1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)cc(Br)c1F
InChIInChI=1S/C7H4BrClFNO2/c8-5-1-4(3-9)2-6(7(5)10)11(12)13/h1-2H,3H2
InChIKeyWKJNMQMSHGEMAH-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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

1,2-dichloro-5-(chloromethyl)-3-nitrobenzene
CID 130969109
2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane
CID 134067311
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline
CID 56998470
2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 79555347
1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
CID 71375100
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
5-bromo-2-fluoro-3-nitrophenol
CID 131137935
3-(3,4-difluoro-5-nitrophenyl)propanal
CID 117306143

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene?
The IUPAC name of 1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene (CID 130894669) is 1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene?
The canonical SMILES for 1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene is O=[N+]([O-])c1cc(CCl)cc(Br)c1F.
What is the InChIKey of 1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene?
The InChIKey is WKJNMQMSHGEMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClFNO2/c8-5-1-4(3-9)2-6(7(5)10)11(12)13/h1-2H,3H2.
What are the key properties of 1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene?
1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene has a molecular weight of 268.47 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 130894669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).