2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene

C17H18BrFO — CID 63458719

IUPAC2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene
SMILESCc1ccc(C(C)C)cc1OCc1ccc(F)cc1Br
InChIInChI=1S/C17H18BrFO/c1-11(2)13-5-4-12(3)17(8-13)20-10-14-6-7-15(19)9-16(14)18/h4-9,11H,10H2,1-3H3
InChIKeyCBUVCJASBJNINP-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.60
Rot. Bonds4

About 2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene

2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene (PubChem CID 63458719) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene
PubChem CID63458719
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene
SMILESCc1ccc(C(C)C)cc1OCc1ccc(F)cc1Br
InChIInChI=1S/C17H18BrFO/c1-11(2)13-5-4-12(3)17(8-13)20-10-14-6-7-15(19)9-16(14)18/h4-9,11H,10H2,1-3H3
InChIKeyCBUVCJASBJNINP-UHFFFAOYSA-N
XLogP5.60
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 ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline
CID 64767730
2-[(5-bromo-2-fluorophenyl)methoxy]-1-methyl-4-propan-2-ylbenzene
CID 81005014
1,2-difluoro-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene
CID 81004752
2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene
CID 115402119
2-(2-bromo-4-fluorophenyl)-1-(3-methoxy-4-methylphenyl)ethanamine
CID 115843147
(1S)-1-[4-[(2-bromo-4-fluorophenyl)methoxy]phenyl]ethanamine
CID 78933004
(1R)-1-[2-[(2-bromo-4-fluorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947233
2-[(4-ethylphenyl)methoxy]-1-methyl-4-propan-2-ylbenzene
CID 81005543
(1R)-1-[4-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-1-ol
CID 63365654
1-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxybenzene
CID 102983162
[5-methyl-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanamine
CID 80733492
1-[(2-bromo-4-fluorophenyl)methoxy]-3,5-dimethylbenzene
CID 55192230

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene?
The IUPAC name of 2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene (CID 63458719) is 2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene is Cc1ccc(C(C)C)cc1OCc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene?
The InChIKey is CBUVCJASBJNINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-11(2)13-5-4-12(3)17(8-13)20-10-14-6-7-15(19)9-16(14)18/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene?
2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene has a molecular weight of 337.23 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene is sourced from PubChem (CID 63458719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).