3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane

C17H25BrO — CID 66043066

IUPAC3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane
SMILESCC(C)(C)c1ccc(CC2(CBr)CCCOC2)cc1
InChIInChI=1S/C17H25BrO/c1-16(2,3)15-7-5-14(6-8-15)11-17(12-18)9-4-10-19-13-17/h5-8H,4,9-13H2,1-3H3
InChIKeyNIUKWUYUUGZOLY-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.72
Rot. Bonds3

About 3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane

3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane (PubChem CID 66043066) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane
PubChem CID66043066
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane
SMILESCC(C)(C)c1ccc(CC2(CBr)CCCOC2)cc1
InChIInChI=1S/C17H25BrO/c1-16(2,3)15-7-5-14(6-8-15)11-17(12-18)9-4-10-19-13-17/h5-8H,4,9-13H2,1-3H3
InChIKeyNIUKWUYUUGZOLY-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.72
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

3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane
CID 66033688
3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol
CID 103744232
[1-[(4-tert-butylphenyl)methyl]cyclopentyl]methanol
CID 66026781
3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane
CID 66042669
3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane
CID 66042036
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene
CID 66050201
3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane
CID 66040862
N-[[1-[(4-tert-butylphenyl)methyl]cyclobutyl]methyl]propan-2-amine
CID 65194218
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-methylbenzene
CID 66048468
3-(bromomethyl)-3-(2-methylprop-2-enyl)oxane
CID 165445953
[3-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methanol
CID 66059792
3-ethyl-3-[[4-[(3-ethyloxetan-3-yl)methyl]phenyl]methyl]oxetane
CID 139997866

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane?
The IUPAC name of 3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane (CID 66043066) is 3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane.
What is the SMILES notation for 3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane?
The canonical SMILES for 3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane is CC(C)(C)c1ccc(CC2(CBr)CCCOC2)cc1.
What is the InChIKey of 3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane?
The InChIKey is NIUKWUYUUGZOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-16(2,3)15-7-5-14(6-8-15)11-17(12-18)9-4-10-19-13-17/h5-8H,4,9-13H2,1-3H3.
What are the key properties of 3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane?
3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane has a molecular weight of 325.29 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane is sourced from PubChem (CID 66043066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).