1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene

C8H7BrFNO2 — CID 131170419

IUPAC1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene
SMILESCc1cc(F)cc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C8H7BrFNO2/c1-5-2-7(10)3-6(4-9)8(5)11(12)13/h2-3H,4H2,1H3
InChIKeyUXWCPBWIBFXYOO-UHFFFAOYSA-N
MW248.05 g/mol
LogP2.94
Rot. Bonds2

About 1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene

1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene (PubChem CID 131170419) has the molecular formula C8H7BrFNO2 and a molecular weight of 248.05 g/mol. Its IUPAC name is 1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene
PubChem CID131170419
Molecular FormulaC8H7BrFNO2
Molecular Weight248.05 g/mol
Exact Mass246.96
IUPAC Name1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene
SMILESCc1cc(F)cc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C8H7BrFNO2/c1-5-2-7(10)3-6(4-9)8(5)11(12)13/h2-3H,4H2,1H3
InChIKeyUXWCPBWIBFXYOO-UHFFFAOYSA-N
XLogP2.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 52.94
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

5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
CID 131076822
ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate
CID 171018181
5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene
CID 130850398
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene
CID 130836965
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 119221379
N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride
CID 119385166
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427
5-bromo-2-[2-(bromomethyl)-4-fluorophenoxy]-1-methyl-3-nitrobenzene
CID 107088833
1-(bromomethyl)-4-chloro-3-methyl-2-nitrobenzene
CID 131028162

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene (CID 131170419) is 1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene is Cc1cc(F)cc(CBr)c1[N+](=O)[O-].
What is the InChIKey of 1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene?
The InChIKey is UXWCPBWIBFXYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2/c1-5-2-7(10)3-6(4-9)8(5)11(12)13/h2-3H,4H2,1H3.
What are the key properties of 1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene?
1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene has a molecular weight of 248.05 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene is sourced from PubChem (CID 131170419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).