2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane

C15H19BrF2O — CID 79731373

IUPAC2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
SMILESCc1cc(C(Br)CCC2CCCCO2)c(F)cc1F
InChIInChI=1S/C15H19BrF2O/c1-10-8-12(15(18)9-14(10)17)13(16)6-5-11-4-2-3-7-19-11/h8-9,11,13H,2-7H2,1H3
InChIKeyVLOVURITBRGBGK-UHFFFAOYSA-N
MW333.22 g/mol
LogP5.06
Rot. Bonds4

About 2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane

2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane (PubChem CID 79731373) has the molecular formula C15H19BrF2O and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane.

Molecular Properties

Compound Name2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
PubChem CID79731373
Molecular FormulaC15H19BrF2O
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
SMILESCc1cc(C(Br)CCC2CCCCO2)c(F)cc1F
InChIInChI=1S/C15H19BrF2O/c1-10-8-12(15(18)9-14(10)17)13(16)6-5-11-4-2-3-7-19-11/h8-9,11,13H,2-7H2,1H3
InChIKeyVLOVURITBRGBGK-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.22
LogP ≤ 55.06
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-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane
CID 103304271
2-[3-chloro-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79730448
2-[3-bromo-3-(2,5-difluorophenyl)propyl]oxolane
CID 65158065
1-(2,4-difluoro-5-methylphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 79730679
3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine
CID 104990469
1-(1-bromo-2-cyclopentylethyl)-2,4-difluoro-5-methylbenzene
CID 79730955
2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
1-(4-fluoro-2,6-dimethylphenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 106877800
1-(2-fluorophenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 115828162
1-(4-fluoro-3,5-dimethylphenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 65299103
1-(4-chloro-2-fluorophenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 105022709
1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 103394442

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane?
The IUPAC name of 2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane (CID 79731373) is 2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane.
What is the SMILES notation for 2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane?
The canonical SMILES for 2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane is Cc1cc(C(Br)CCC2CCCCO2)c(F)cc1F.
What is the InChIKey of 2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane?
The InChIKey is VLOVURITBRGBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2O/c1-10-8-12(15(18)9-14(10)17)13(16)6-5-11-4-2-3-7-19-11/h8-9,11,13H,2-7H2,1H3.
What are the key properties of 2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane?
2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane has a molecular weight of 333.22 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane is sourced from PubChem (CID 79731373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).