2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene

C16H15BrF2O — CID 63441575

IUPAC2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
SMILESCC(C)Oc1ccc(C(Br)c2c(F)cccc2F)cc1
InChIInChI=1S/C16H15BrF2O/c1-10(2)20-12-8-6-11(7-9-12)16(17)15-13(18)4-3-5-14(15)19/h3-10,16H,1-2H3
InChIKeyAXLLROPKSBPQGD-UHFFFAOYSA-N
MW341.20 g/mol
LogP5.24
Rot. Bonds4

About 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene

2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene (PubChem CID 63441575) has the molecular formula C16H15BrF2O and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
PubChem CID63441575
Molecular FormulaC16H15BrF2O
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
SMILESCC(C)Oc1ccc(C(Br)c2c(F)cccc2F)cc1
InChIInChI=1S/C16H15BrF2O/c1-10(2)20-12-8-6-11(7-9-12)16(17)15-13(18)4-3-5-14(15)19/h3-10,16H,1-2H3
InChIKeyAXLLROPKSBPQGD-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.20
LogP ≤ 55.24
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

2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65431941
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
CID 63441120
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
2-[bromo-(4-fluorophenyl)methyl]-1,3-difluorobenzene
CID 61086298
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611
1-bromo-3-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 107958755
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 63441116
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432906
1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
CID 63441349
bromo-(4-propan-2-yloxyphenyl)methanamine
CID 116947610
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65433869

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene?
The IUPAC name of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene (CID 63441575) is 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene is CC(C)Oc1ccc(C(Br)c2c(F)cccc2F)cc1.
What is the InChIKey of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene?
The InChIKey is AXLLROPKSBPQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O/c1-10(2)20-12-8-6-11(7-9-12)16(17)15-13(18)4-3-5-14(15)19/h3-10,16H,1-2H3.
What are the key properties of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene?
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene has a molecular weight of 341.20 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 63441575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).