4-[1-(2-bromophenyl)ethyl]oxane

C13H17BrO — CID 115050138

IUPAC4-[1-(2-bromophenyl)ethyl]oxane
SMILESCC(c1ccccc1Br)C1CCOCC1
InChIInChI=1S/C13H17BrO/c1-10(11-6-8-15-9-7-11)12-4-2-3-5-13(12)14/h2-5,10-11H,6-9H2,1H3
InChIKeyKDBXNQQWWIAADH-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.98
Rot. Bonds2

About 4-[1-(2-bromophenyl)ethyl]oxane

4-[1-(2-bromophenyl)ethyl]oxane (PubChem CID 115050138) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 4-[1-(2-bromophenyl)ethyl]oxane.

Molecular Properties

Compound Name4-[1-(2-bromophenyl)ethyl]oxane
PubChem CID115050138
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name4-[1-(2-bromophenyl)ethyl]oxane
SMILESCC(c1ccccc1Br)C1CCOCC1
InChIInChI=1S/C13H17BrO/c1-10(11-6-8-15-9-7-11)12-4-2-3-5-13(12)14/h2-5,10-11H,6-9H2,1H3
InChIKeyKDBXNQQWWIAADH-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[1-(2-bromophenyl)ethyl]oxolane
CID 115047473
4-[1-(2-fluorophenyl)ethyl]oxane
CID 90399491
N-[(1R)-1-(2-bromophenyl)ethyl]oxan-4-amine
CID 81379308
2-[2-[1-(oxan-4-yl)ethyl]phenyl]ethanamine
CID 115039806
2-amino-N-[1-(2-bromophenyl)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784075
2-bromo-6-[(1R)-1-cyclopropylethyl]phenol
CID 118899018
N-[1-(2-bromophenyl)ethyl]oxepan-4-amine
CID 65081524
N-[2-(2-bromophenyl)-2-(oxan-4-yloxy)ethyl]propan-2-amine
CID 62108052
1-(2-bromophenyl)-1-(oxan-4-ylmethoxy)propan-2-amine
CID 62382399
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310
2-[1-(oxan-4-yl)ethyl]pyridine
CID 171432124
(2-tert-butylphenyl)-(oxan-4-yl)methanamine
CID 115856077

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromophenyl)ethyl]oxane?
The IUPAC name of 4-[1-(2-bromophenyl)ethyl]oxane (CID 115050138) is 4-[1-(2-bromophenyl)ethyl]oxane.
What is the SMILES notation for 4-[1-(2-bromophenyl)ethyl]oxane?
The canonical SMILES for 4-[1-(2-bromophenyl)ethyl]oxane is CC(c1ccccc1Br)C1CCOCC1.
What is the InChIKey of 4-[1-(2-bromophenyl)ethyl]oxane?
The InChIKey is KDBXNQQWWIAADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-10(11-6-8-15-9-7-11)12-4-2-3-5-13(12)14/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-[1-(2-bromophenyl)ethyl]oxane?
4-[1-(2-bromophenyl)ethyl]oxane has a molecular weight of 269.18 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromophenyl)ethyl]oxane is sourced from PubChem (CID 115050138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).