4-(3-bromo-5-methylphenyl)oxane

C12H15BrO — CID 130067648

IUPAC4-(3-bromo-5-methylphenyl)oxane
SMILESCc1cc(Br)cc(C2CCOCC2)c1
InChIInChI=1S/C12H15BrO/c1-9-6-11(8-12(13)7-9)10-2-4-14-5-3-10/h6-8,10H,2-5H2,1H3
InChIKeyXLFNLLSSMBDIAL-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.65
Rot. Bonds1

About 4-(3-bromo-5-methylphenyl)oxane

4-(3-bromo-5-methylphenyl)oxane (PubChem CID 130067648) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 4-(3-bromo-5-methylphenyl)oxane.

Molecular Properties

Compound Name4-(3-bromo-5-methylphenyl)oxane
PubChem CID130067648
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name4-(3-bromo-5-methylphenyl)oxane
SMILESCc1cc(Br)cc(C2CCOCC2)c1
InChIInChI=1S/C12H15BrO/c1-9-6-11(8-12(13)7-9)10-2-4-14-5-3-10/h6-8,10H,2-5H2,1H3
InChIKeyXLFNLLSSMBDIAL-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-methylphenyl)oxane
CID 46222621
3-(3-bromophenyl)oxolane
CID 66521315
1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
1-bromo-3,5-dimethylbenzene;ethane
CID 144646164
3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide
CID 99788629
1-chloro-3-cyclopropyl-5-methylbenzene
CID 90222242
1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 115856457
trans-(1R,2R)-2-(3-bromo-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 154832497
3-bromo-5-methyl-N-(4-phenylcyclohexyl)aniline
CID 107582419
(3R)-3-(4-bromophenyl)oxolane
CID 95731213
5-bromo-2-(oxan-4-yl)pyrimidine
CID 76848543
4-(5-bromo-2-chlorophenyl)oxane
CID 172993362

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylphenyl)oxane?
The IUPAC name of 4-(3-bromo-5-methylphenyl)oxane (CID 130067648) is 4-(3-bromo-5-methylphenyl)oxane.
What is the SMILES notation for 4-(3-bromo-5-methylphenyl)oxane?
The canonical SMILES for 4-(3-bromo-5-methylphenyl)oxane is Cc1cc(Br)cc(C2CCOCC2)c1.
What is the InChIKey of 4-(3-bromo-5-methylphenyl)oxane?
The InChIKey is XLFNLLSSMBDIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-9-6-11(8-12(13)7-9)10-2-4-14-5-3-10/h6-8,10H,2-5H2,1H3.
What are the key properties of 4-(3-bromo-5-methylphenyl)oxane?
4-(3-bromo-5-methylphenyl)oxane has a molecular weight of 255.15 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methylphenyl)oxane is sourced from PubChem (CID 130067648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).