2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane

C14H18BrFO — CID 81327276

IUPAC2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane
SMILESCc1cc(C(Br)C2CCC(C)O2)cc(C)c1F
InChIInChI=1S/C14H18BrFO/c1-8-6-11(7-9(2)14(8)16)13(15)12-5-4-10(3)17-12/h6-7,10,12-13H,4-5H2,1-3H3
InChIKeyGPSAYWMMTKUIAE-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.45
Rot. Bonds2

About 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane

2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane (PubChem CID 81327276) has the molecular formula C14H18BrFO and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane
PubChem CID81327276
Molecular FormulaC14H18BrFO
Molecular Weight301.20 g/mol
Exact Mass300.05
IUPAC Name2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane
SMILESCc1cc(C(Br)C2CCC(C)O2)cc(C)c1F
InChIInChI=1S/C14H18BrFO/c1-8-6-11(7-9(2)14(8)16)13(15)12-5-4-10(3)17-12/h6-7,10,12-13H,4-5H2,1-3H3
InChIKeyGPSAYWMMTKUIAE-UHFFFAOYSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane?
The IUPAC name of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane (CID 81327276) is 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane.
What is the SMILES notation for 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane?
The canonical SMILES for 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane is Cc1cc(C(Br)C2CCC(C)O2)cc(C)c1F.
What is the InChIKey of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane?
The InChIKey is GPSAYWMMTKUIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO/c1-8-6-11(7-9(2)14(8)16)13(15)12-5-4-10(3)17-12/h6-7,10,12-13H,4-5H2,1-3H3.
What are the key properties of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane?
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane has a molecular weight of 301.20 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane is sourced from PubChem (CID 81327276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).