1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene

C16H15BrClFO — CID 115402447

IUPAC1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(CCl)cc1F
InChIInChI=1S/C16H15BrClFO/c1-10(2)13-8-12(17)4-6-15(13)20-16-5-3-11(9-18)7-14(16)19/h3-8,10H,9H2,1-2H3
InChIKeyTXMADWBYACYVDX-UHFFFAOYSA-N
MW357.65 g/mol
LogP6.24
Rot. Bonds4

About 1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene

1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene (PubChem CID 115402447) has the molecular formula C16H15BrClFO and a molecular weight of 357.65 g/mol. Its IUPAC name is 1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene
PubChem CID115402447
Molecular FormulaC16H15BrClFO
Molecular Weight357.65 g/mol
Exact Mass356.00
IUPAC Name1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(CCl)cc1F
InChIInChI=1S/C16H15BrClFO/c1-10(2)13-8-12(17)4-6-15(13)20-16-5-3-11(9-18)7-14(16)19/h3-8,10H,9H2,1-2H3
InChIKeyTXMADWBYACYVDX-UHFFFAOYSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 56.24
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

4-(chloromethyl)-2-fluoro-1-(2-propan-2-ylphenoxy)benzene
CID 28947258
[4-(4-bromo-2-propan-2-ylphenoxy)-3,5-difluorophenyl]methanol
CID 115402414
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
2-[4-(chloromethyl)-2-fluorophenoxy]-1-fluoro-4-methylbenzene
CID 64856384
2-[4-bromo-2-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
CID 115402942
2-[4-(4-bromo-2-fluorophenoxy)-3-fluorophenyl]ethanamine
CID 55238749
3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine
CID 113303012
[2-(4-bromo-2-propan-2-ylphenoxy)-5-chlorophenyl]methanol
CID 114846232
[4-(2,4-dibromophenoxy)-3-fluorophenyl]methanol
CID 64720660
1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene
CID 114061643
4-(chloromethyl)-1-(2-ethylphenoxy)-2-fluorobenzene
CID 43173845
(1S)-1-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 28971365

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene?
The IUPAC name of 1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene (CID 115402447) is 1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene.
What is the SMILES notation for 1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene?
The canonical SMILES for 1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene is CC(C)c1cc(Br)ccc1Oc1ccc(CCl)cc1F.
What is the InChIKey of 1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene?
The InChIKey is TXMADWBYACYVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO/c1-10(2)13-8-12(17)4-6-15(13)20-16-5-3-11(9-18)7-14(16)19/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene?
1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene has a molecular weight of 357.65 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene is sourced from PubChem (CID 115402447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).