2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene

C17H18BrFO2 — CID 65431941

IUPAC2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1C(Br)c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H18BrFO2/c1-11(2)21-13-9-7-12(8-10-13)17(18)16-14(19)5-4-6-15(16)20-3/h4-11,17H,1-3H3
InChIKeyLSZCMXKTMZQDOE-UHFFFAOYSA-N
MW353.23 g/mol
LogP5.11
Rot. Bonds5

About 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene

2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene (PubChem CID 65431941) has the molecular formula C17H18BrFO2 and a molecular weight of 353.23 g/mol. Its IUPAC name is 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene
PubChem CID65431941
Molecular FormulaC17H18BrFO2
Molecular Weight353.23 g/mol
Exact Mass352.05
IUPAC Name2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1C(Br)c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H18BrFO2/c1-11(2)21-13-9-7-12(8-10-13)17(18)16-14(19)5-4-6-15(16)20-3/h4-11,17H,1-3H3
InChIKeyLSZCMXKTMZQDOE-UHFFFAOYSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.23
LogP ≤ 55.11
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-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
CID 63441575
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432906
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65433869
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
CID 63441120
2-bromo-1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-4-methoxybenzene
CID 65433099
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
2-[bromo-(4-fluorophenyl)methyl]-1,3-difluorobenzene
CID 61086298
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611
1-bromo-3-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 107958755
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2,4-difluorobenzene
CID 65434254
1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 63441116

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene?
The IUPAC name of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene (CID 65431941) is 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene.
What is the SMILES notation for 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene?
The canonical SMILES for 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene is COc1cccc(F)c1C(Br)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene?
The InChIKey is LSZCMXKTMZQDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO2/c1-11(2)21-13-9-7-12(8-10-13)17(18)16-14(19)5-4-6-15(16)20-3/h4-11,17H,1-3H3.
What are the key properties of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene?
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene has a molecular weight of 353.23 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene is sourced from PubChem (CID 65431941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).