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

C17H18BrFO — CID 65432906

IUPAC2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1C(Br)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H18BrFO/c1-11(2)12-7-9-13(10-8-12)17(18)16-14(19)5-4-6-15(16)20-3/h4-11,17H,1-3H3
InChIKeyIDMMZKBIQDJADK-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.44
Rot. Bonds4

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

2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene (PubChem CID 65432906) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
PubChem CID65432906
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1C(Br)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H18BrFO/c1-11(2)12-7-9-13(10-8-12)17(18)16-14(19)5-4-6-15(16)20-3/h4-11,17H,1-3H3
InChIKeyIDMMZKBIQDJADK-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.23
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-fluoro-3-methoxybenzene
CID 65431941
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65433869
2-[bromo-(4-fluorophenyl)methyl]-1,3-difluorobenzene
CID 61086298
1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2,4-difluorobenzene
CID 65434254
2-[(4-bromophenyl)-chloromethyl]-1-fluoro-3-methoxybenzene
CID 65434828
2-[bromo-(2,5-dichlorophenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432324
1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene
CID 114560660
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
CID 63441575
5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 65433487
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propan-2-amine
CID 115705454
5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764930
2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene
CID 63440811

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene?
The IUPAC name of 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene (CID 65432906) is 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene.
What is the SMILES notation for 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene?
The canonical SMILES for 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene is COc1cccc(F)c1C(Br)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene?
The InChIKey is IDMMZKBIQDJADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-11(2)12-7-9-13(10-8-12)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-ylphenyl)methyl]-1-fluoro-3-methoxybenzene?
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene has a molecular weight of 337.23 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene is sourced from PubChem (CID 65432906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).