3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene

C10H11BrF2O3 — CID 164741411

IUPAC3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene
SMILESCCOOc1c(OC)cc(F)c(F)c1CBr
InChIInChI=1S/C10H11BrF2O3/c1-3-15-16-10-6(5-11)9(13)7(12)4-8(10)14-2/h4H,3,5H2,1-2H3
InChIKeyNNHPVLFWVCFMNG-UHFFFAOYSA-N
MW297.10 g/mol
LogP3.20
Rot. Bonds5

About 3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene

3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene (PubChem CID 164741411) has the molecular formula C10H11BrF2O3 and a molecular weight of 297.10 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene
PubChem CID164741411
Molecular FormulaC10H11BrF2O3
Molecular Weight297.10 g/mol
Exact Mass295.99
IUPAC Name3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene
SMILESCCOOc1c(OC)cc(F)c(F)c1CBr
InChIInChI=1S/C10H11BrF2O3/c1-3-15-16-10-6(5-11)9(13)7(12)4-8(10)14-2/h4H,3,5H2,1-2H3
InChIKeyNNHPVLFWVCFMNG-UHFFFAOYSA-N
XLogP3.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene
CID 122361199
(2,3,6-trifluoro-5-methoxyphenyl)methanamine
CID 117282112
5-(bromomethyl)-2-ethoxy-1,3-dimethoxybenzene
CID 43516810
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
2-(3-bromo-2,6-difluoro-4-methoxyphenyl)ethanol
CID 117420943
2-(bromomethyl)-1,5-difluoro-3-methoxybenzene
CID 130786949
2-(bromomethyl)-5-(3,5-difluoro-4-methoxyphenyl)-1,3-difluorobenzene
CID 12994966
2-(2,3-difluoro-5,6-dimethoxyphenyl)acetic acid
CID 117335777
1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733
1-ethoxy-4-fluoro-5-iodo-2-methoxybenzene
CID 59838060
1-bromo-4-ethoxy-2-fluoro-5-methoxybenzene
CID 69098703
(4-ethoxy-3-fluoro-5-methoxyphenyl)boronic acid
CID 164891882

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene?
The IUPAC name of 3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene (CID 164741411) is 3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene.
What is the SMILES notation for 3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene?
The canonical SMILES for 3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene is CCOOc1c(OC)cc(F)c(F)c1CBr.
What is the InChIKey of 3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene?
The InChIKey is NNHPVLFWVCFMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2O3/c1-3-15-16-10-6(5-11)9(13)7(12)4-8(10)14-2/h4H,3,5H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene?
3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene has a molecular weight of 297.10 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethylperoxy-1,2-difluoro-5-methoxybenzene is sourced from PubChem (CID 164741411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).