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

C16H15BrF2O — CID 63441120

IUPAC1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
SMILESCC(C)Oc1ccc(C(Br)c2cccc(F)c2F)cc1
InChIInChI=1S/C16H15BrF2O/c1-10(2)20-12-8-6-11(7-9-12)15(17)13-4-3-5-14(18)16(13)19/h3-10,15H,1-2H3
InChIKeyZOXFSRQSWZFKOQ-UHFFFAOYSA-N
MW341.20 g/mol
LogP5.24
Rot. Bonds4

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

1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene (PubChem CID 63441120) has the molecular formula C16H15BrF2O and a molecular weight of 341.20 g/mol. Its IUPAC name is 1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
PubChem CID63441120
Molecular FormulaC16H15BrF2O
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
SMILESCC(C)Oc1ccc(C(Br)c2cccc(F)c2F)cc1
InChIInChI=1S/C16H15BrF2O/c1-10(2)20-12-8-6-11(7-9-12)15(17)13-4-3-5-14(18)16(13)19/h3-10,15H,1-2H3
InChIKeyZOXFSRQSWZFKOQ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-3-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 107958755
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
CID 63441575
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65431941
1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene
CID 63439256
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
5-[bromo-(2,3-difluorophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65297158
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611
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
1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
CID 63441349
1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304174
1-(difluoromethyl)-4-propan-2-yloxybenzene
CID 130057921

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene (CID 63441120) is 1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene is CC(C)Oc1ccc(C(Br)c2cccc(F)c2F)cc1.
What is the InChIKey of 1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene?
The InChIKey is ZOXFSRQSWZFKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O/c1-10(2)20-12-8-6-11(7-9-12)15(17)13-4-3-5-14(18)16(13)19/h3-10,15H,1-2H3.
What are the key properties of 1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene?
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-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 1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene is sourced from PubChem (CID 63441120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).