2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene

C17H18BrFO — CID 60627989

IUPAC2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(OCc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H18BrFO/c1-11(2)15-7-4-12(3)8-17(15)20-10-13-5-6-14(18)9-16(13)19/h4-9,11H,10H2,1-3H3
InChIKeyNIFGXRBQAXIHQL-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.60
Rot. Bonds4

About 2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene

2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene (PubChem CID 60627989) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene
PubChem CID60627989
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(OCc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H18BrFO/c1-11(2)15-7-4-12(3)8-17(15)20-10-13-5-6-14(18)9-16(13)19/h4-9,11H,10H2,1-3H3
InChIKeyNIFGXRBQAXIHQL-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

(1S)-1-[2-[(4-bromo-2-chlorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 104862274
(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
CID 106861964
(1R)-1-[2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylphenyl]ethanol
CID 63650441
1-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]ethanol
CID 62074774
(1R)-1-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]ethanol
CID 63364498
(1R)-1-[2-[(2-bromo-4-fluorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947233
[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 22688609
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 82975522
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanol
CID 102948307
4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
CID 79582501
(1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 102947145
4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
CID 102946583

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene (CID 60627989) is 2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene is Cc1ccc(C(C)C)c(OCc2ccc(Br)cc2F)c1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene?
The InChIKey is NIFGXRBQAXIHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-11(2)15-7-4-12(3)8-17(15)20-10-13-5-6-14(18)9-16(13)19/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene?
2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene 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-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene is sourced from PubChem (CID 60627989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).