2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene

C15H13BrClFO2 — CID 103047043

IUPAC2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene
SMILESCOc1ccc(CBr)cc1OCc1cc(Cl)ccc1F
InChIInChI=1S/C15H13BrClFO2/c1-19-14-5-2-10(8-16)6-15(14)20-9-11-7-12(17)3-4-13(11)18/h2-7H,8-9H2,1H3
InChIKeyTVDWQDCXIJASKM-UHFFFAOYSA-N
MW359.62 g/mol
LogP4.96
Rot. Bonds5

About 2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene

2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene (PubChem CID 103047043) has the molecular formula C15H13BrClFO2 and a molecular weight of 359.62 g/mol. Its IUPAC name is 2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene.

Molecular Properties

Compound Name2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene
PubChem CID103047043
Molecular FormulaC15H13BrClFO2
Molecular Weight359.62 g/mol
Exact Mass357.98
IUPAC Name2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene
SMILESCOc1ccc(CBr)cc1OCc1cc(Cl)ccc1F
InChIInChI=1S/C15H13BrClFO2/c1-19-14-5-2-10(8-16)6-15(14)20-9-11-7-12(17)3-4-13(11)18/h2-7H,8-9H2,1H3
InChIKeyTVDWQDCXIJASKM-UHFFFAOYSA-N
XLogP4.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.62
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-4-chloro-1-methoxybenzene
CID 107691893
1-bromo-5-(bromomethyl)-2-[(5-chloro-2-fluorophenyl)methoxy]-3-methoxybenzene
CID 103047056
[4-[(5-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 102974846
2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene
CID 102616583
[3-[(4-chloro-2-fluorophenyl)methoxy]-4-methoxyphenyl]methanamine
CID 114847771
2-(bromomethyl)-1-[(5-chloro-2-fluorophenyl)methoxy]-4-fluorobenzene
CID 107698978
1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene
CID 106264490
1-[[4-(bromomethyl)-2-ethoxyphenoxy]methyl]-2,4-dichlorobenzene
CID 43324659
[4-[(5-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanol
CID 103046919
1-[3-[(2,5-dichlorophenyl)methoxy]-4-methoxyphenyl]-N-methylmethanamine
CID 65318650
4-(bromomethyl)-1-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43324734
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-2,4,5-trifluorobenzene
CID 89437055

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene?
The IUPAC name of 2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene (CID 103047043) is 2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene.
What is the SMILES notation for 2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene?
The canonical SMILES for 2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene is COc1ccc(CBr)cc1OCc1cc(Cl)ccc1F.
What is the InChIKey of 2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene?
The InChIKey is TVDWQDCXIJASKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO2/c1-19-14-5-2-10(8-16)6-15(14)20-9-11-7-12(17)3-4-13(11)18/h2-7H,8-9H2,1H3.
What are the key properties of 2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene?
2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene has a molecular weight of 359.62 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene is sourced from PubChem (CID 103047043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).