2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene

C16H15Br2FO — CID 115402119

IUPAC2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene
SMILESCC(C)c1cc(Br)ccc1OCc1ccc(F)cc1Br
InChIInChI=1S/C16H15Br2FO/c1-10(2)14-7-12(17)4-6-16(14)20-9-11-3-5-13(19)8-15(11)18/h3-8,10H,9H2,1-2H3
InChIKeyAPSMWTVWZFHCPL-UHFFFAOYSA-N
MW402.10 g/mol
LogP6.05
Rot. Bonds4

About 2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene

2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene (PubChem CID 115402119) has the molecular formula C16H15Br2FO and a molecular weight of 402.10 g/mol. Its IUPAC name is 2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene
PubChem CID115402119
Molecular FormulaC16H15Br2FO
Molecular Weight402.10 g/mol
Exact Mass399.95
IUPAC Name2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene
SMILESCC(C)c1cc(Br)ccc1OCc1ccc(F)cc1Br
InChIInChI=1S/C16H15Br2FO/c1-10(2)14-7-12(17)4-6-16(14)20-9-11-3-5-13(19)8-15(11)18/h3-8,10H,9H2,1-2H3
InChIKeyAPSMWTVWZFHCPL-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.10
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 28981493
1-[2-[(2-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]-N-methylethanamine
CID 63499236
(1R)-1-[5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102615238
1-[5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanol
CID 102616484
1-[5-bromo-2-[(2,5-difluorophenyl)methoxy]phenyl]ethanamine
CID 62369042
2-bromo-4-fluoro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]benzene
CID 63458719
1-[2-[(2-bromo-4-fluorophenyl)methoxy]phenyl]-N-ethylethanamine
CID 63499357
1-[3-bromo-4-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63421985
(1R)-1-[2-[(2-bromo-4-fluorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947233
(1S)-1-[2-[(4-bromo-2-chlorophenyl)methoxy]-4-fluorophenyl]ethanamine
CID 104862272
5-bromo-2-[(2-bromo-4-fluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 83136108
1-[5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanol
CID 63533682

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene (CID 115402119) is 2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene is CC(C)c1cc(Br)ccc1OCc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene?
The InChIKey is APSMWTVWZFHCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2FO/c1-10(2)14-7-12(17)4-6-16(14)20-9-11-3-5-13(19)8-15(11)18/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene?
2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene has a molecular weight of 402.10 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene is sourced from PubChem (CID 115402119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).