1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene

C17H17BrF2O — CID 63443290

IUPAC1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(Br)c2ccccc2OC(F)F)cc1
InChIInChI=1S/C17H17BrF2O/c1-11(2)12-7-9-13(10-8-12)16(18)14-5-3-4-6-15(14)21-17(19)20/h3-11,16-17H,1-2H3
InChIKeyNVEQMDGCXUPJRB-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.90
Rot. Bonds5

About 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene

1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene (PubChem CID 63443290) has the molecular formula C17H17BrF2O and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene
PubChem CID63443290
Molecular FormulaC17H17BrF2O
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(Br)c2ccccc2OC(F)F)cc1
InChIInChI=1S/C17H17BrF2O/c1-11(2)12-7-9-13(10-8-12)16(18)14-5-3-4-6-15(14)21-17(19)20/h3-11,16-17H,1-2H3
InChIKeyNVEQMDGCXUPJRB-UHFFFAOYSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.90
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

1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene
CID 107477463
1-(1-chloroethyl)-2-(difluoromethoxy)benzene
CID 43114935
2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene
CID 63435734
1-[2-(difluoromethoxy)phenyl]-2-methylpropan-1-ol
CID 63894804
3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
CID 63441360
1-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 43481244
(1S)-1-[2-(difluoromethoxy)phenyl]propan-1-ol
CID 78930737
4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
CID 115369884
1-[2-(difluoromethoxy)phenyl]-3-methylbutan-1-ol
CID 63893645
(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171230995
N-[(4-chlorophenyl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine
CID 43488937
4-bromo-N-[1-[2-(difluoromethoxy)phenyl]ethyl]aniline
CID 43194545

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene (CID 63443290) is 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene is CC(C)c1ccc(C(Br)c2ccccc2OC(F)F)cc1.
What is the InChIKey of 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene?
The InChIKey is NVEQMDGCXUPJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2O/c1-11(2)12-7-9-13(10-8-12)16(18)14-5-3-4-6-15(14)21-17(19)20/h3-11,16-17H,1-2H3.
What are the key properties of 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene?
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene has a molecular weight of 355.22 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 63443290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).