3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol

C13H17BrO2 — CID 103744232

IUPAC3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol
SMILESOc1cccc(CC2(CBr)CCCOC2)c1
InChIInChI=1S/C13H17BrO2/c14-9-13(5-2-6-16-10-13)8-11-3-1-4-12(15)7-11/h1,3-4,7,15H,2,5-6,8-10H2
InChIKeyLETUOPFWFCIHGT-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.13
Rot. Bonds3

About 3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol

3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol (PubChem CID 103744232) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol
PubChem CID103744232
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol
SMILESOc1cccc(CC2(CBr)CCCOC2)c1
InChIInChI=1S/C13H17BrO2/c14-9-13(5-2-6-16-10-13)8-11-3-1-4-12(15)7-11/h1,3-4,7,15H,2,5-6,8-10H2
InChIKeyLETUOPFWFCIHGT-UHFFFAOYSA-N
XLogP3.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane
CID 66043066
3-[(1-fluorocyclobutyl)methyl]phenol
CID 84718365
4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid
CID 84809806
4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane
CID 66049299
3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane
CID 66042669
3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane
CID 66040862
3-[(3-aminophenyl)methyl]oxan-3-ol
CID 105460368
3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane
CID 105410937
3-(chloromethyl)-3-(2,3-dihydro-1H-inden-5-ylmethyl)oxane
CID 66036644
3-(bromomethyl)-3-(2-methylprop-2-enyl)oxane
CID 165445953
2-(3-hydroxyphenyl)-1-(9-oxa-6-azaspiro[4.5]decan-6-yl)ethanone
CID 75518815
3-(bromomethyl)-3-[(2-methylphenyl)methyl]oxolane
CID 66048541

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol?
The IUPAC name of 3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol (CID 103744232) is 3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol.
What is the SMILES notation for 3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol?
The canonical SMILES for 3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol is Oc1cccc(CC2(CBr)CCCOC2)c1.
What is the InChIKey of 3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol?
The InChIKey is LETUOPFWFCIHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c14-9-13(5-2-6-16-10-13)8-11-3-1-4-12(15)7-11/h1,3-4,7,15H,2,5-6,8-10H2.
What are the key properties of 3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol?
3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol has a molecular weight of 285.18 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol is sourced from PubChem (CID 103744232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).