4-bromo-3-[(4-methylphenyl)methyl]oxane

C13H17BrO — CID 106471574

IUPAC4-bromo-3-[(4-methylphenyl)methyl]oxane
SMILESCc1ccc(CC2COCCC2Br)cc1
InChIInChI=1S/C13H17BrO/c1-10-2-4-11(5-3-10)8-12-9-15-7-6-13(12)14/h2-5,12-13H,6-9H2,1H3
InChIKeyOWJBPRPPJDVPGT-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.34
Rot. Bonds2

About 4-bromo-3-[(4-methylphenyl)methyl]oxane

4-bromo-3-[(4-methylphenyl)methyl]oxane (PubChem CID 106471574) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 4-bromo-3-[(4-methylphenyl)methyl]oxane.

Molecular Properties

Compound Name4-bromo-3-[(4-methylphenyl)methyl]oxane
PubChem CID106471574
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name4-bromo-3-[(4-methylphenyl)methyl]oxane
SMILESCc1ccc(CC2COCCC2Br)cc1
InChIInChI=1S/C13H17BrO/c1-10-2-4-11(5-3-10)8-12-9-15-7-6-13(12)14/h2-5,12-13H,6-9H2,1H3
InChIKeyOWJBPRPPJDVPGT-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.34
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

4-bromo-3-[(4-ethylphenyl)methyl]oxane
CID 106471612
N-cyclopropyl-3-[(4-methylphenyl)methyl]oxan-4-amine
CID 71634426
(3R,4R)-N-cyclopropyl-3-[(4-methylphenyl)methyl]oxan-4-amine
CID 97176373
(3R,4S)-N-ethyl-3-[(4-methylphenyl)methyl]oxane-4-sulfonamide
CID 97177651
(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
CID 97167860
(3R,4R)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
CID 97167857
3-[(4-tert-butylphenyl)methyl]oxan-4-ol
CID 106471360
3-[(4-bromophenyl)methyl]oxane-4-thiol
CID 71650221
2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole
CID 106471592
4-bromo-3-[(2,3-difluorophenyl)methyl]oxane
CID 106471640
3-[(4-hydroxyphenyl)methyl]oxan-4-ol
CID 106471081
4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane
CID 106471691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-methylphenyl)methyl]oxane?
The IUPAC name of 4-bromo-3-[(4-methylphenyl)methyl]oxane (CID 106471574) is 4-bromo-3-[(4-methylphenyl)methyl]oxane.
What is the SMILES notation for 4-bromo-3-[(4-methylphenyl)methyl]oxane?
The canonical SMILES for 4-bromo-3-[(4-methylphenyl)methyl]oxane is Cc1ccc(CC2COCCC2Br)cc1.
What is the InChIKey of 4-bromo-3-[(4-methylphenyl)methyl]oxane?
The InChIKey is OWJBPRPPJDVPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-10-2-4-11(5-3-10)8-12-9-15-7-6-13(12)14/h2-5,12-13H,6-9H2,1H3.
What are the key properties of 4-bromo-3-[(4-methylphenyl)methyl]oxane?
4-bromo-3-[(4-methylphenyl)methyl]oxane has a molecular weight of 269.18 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-methylphenyl)methyl]oxane is sourced from PubChem (CID 106471574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).