4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene

C16H16BrFO — CID 114672595

IUPAC4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
SMILESCC(C)c1ccc(COc2cc(Br)ccc2F)cc1
InChIInChI=1S/C16H16BrFO/c1-11(2)13-5-3-12(4-6-13)10-19-16-9-14(17)7-8-15(16)18/h3-9,11H,10H2,1-2H3
InChIKeyQHHKMJFYTYEURH-UHFFFAOYSA-N
MW323.21 g/mol
LogP5.29
Rot. Bonds4

About 4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene

4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene (PubChem CID 114672595) has the molecular formula C16H16BrFO and a molecular weight of 323.21 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
PubChem CID114672595
Molecular FormulaC16H16BrFO
Molecular Weight323.21 g/mol
Exact Mass322.04
IUPAC Name4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
SMILESCC(C)c1ccc(COc2cc(Br)ccc2F)cc1
InChIInChI=1S/C16H16BrFO/c1-11(2)13-5-3-12(4-6-13)10-19-16-9-14(17)7-8-15(16)18/h3-9,11H,10H2,1-2H3
InChIKeyQHHKMJFYTYEURH-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.21
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 102946440
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
5-bromo-1,3-difluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 118408184
2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine
CID 105351352
2-[(5-bromo-2-fluorophenyl)methoxy]-1-methyl-4-propan-2-ylbenzene
CID 81005014
4-bromo-1-chloro-2-[(3,4-difluorophenyl)methoxy]benzene
CID 82918187
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 63422162
1-[(5-bromo-2-fluorophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 114849366
4-bromo-2-fluoro-1-[(4-methylphenyl)methoxy]benzene
CID 146003862
1-(5-bromo-2-fluorophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 65148286
2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63536071

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene?
The IUPAC name of 4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene (CID 114672595) is 4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene.
What is the SMILES notation for 4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene?
The canonical SMILES for 4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene is CC(C)c1ccc(COc2cc(Br)ccc2F)cc1.
What is the InChIKey of 4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene?
The InChIKey is QHHKMJFYTYEURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO/c1-11(2)13-5-3-12(4-6-13)10-19-16-9-14(17)7-8-15(16)18/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene?
4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene has a molecular weight of 323.21 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene is sourced from PubChem (CID 114672595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).