(2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol

C13H16Br2O2 — CID 81474176

IUPAC(2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol
SMILESCc1cc(Br)c(C(O)C2CCCCO2)cc1Br
InChIInChI=1S/C13H16Br2O2/c1-8-6-11(15)9(7-10(8)14)13(16)12-4-2-3-5-17-12/h6-7,12-13,16H,2-5H2,1H3
InChIKeyMLFDNWJDYVXHKC-UHFFFAOYSA-N
MW364.08 g/mol
LogP4.12
Rot. Bonds2

About (2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol

(2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol (PubChem CID 81474176) has the molecular formula C13H16Br2O2 and a molecular weight of 364.08 g/mol. Its IUPAC name is (2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol.

Molecular Properties

Compound Name(2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol
PubChem CID81474176
Molecular FormulaC13H16Br2O2
Molecular Weight364.08 g/mol
Exact Mass361.95
IUPAC Name(2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol
SMILESCc1cc(Br)c(C(O)C2CCCCO2)cc1Br
InChIInChI=1S/C13H16Br2O2/c1-8-6-11(15)9(7-10(8)14)13(16)12-4-2-3-5-17-12/h6-7,12-13,16H,2-5H2,1H3
InChIKeyMLFDNWJDYVXHKC-UHFFFAOYSA-N
XLogP4.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81473158
(4-fluoro-3,5-dimethylphenyl)-(oxan-2-yl)methanol
CID 65296637
(2-amino-3-methylphenyl)-(oxan-2-yl)methanol
CID 105477673
oxolan-2-yl-(2,3,5,6-tetramethylphenyl)methanol
CID 61086801
[2,4-di(propan-2-yl)phenyl]-(oxan-2-yl)methanol
CID 62214641
(2,4-difluorophenyl)-(oxan-2-yl)methanol
CID 62214447
2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane
CID 81472980
(3,5-dimethylphenyl)-(oxolan-2-yl)methanol
CID 65331478
1-(2,5-dibromo-4-methylphenyl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 81473748
(4-fluoro-2,6-dimethylphenyl)-(oxolan-2-yl)methanol
CID 106879508
2-bicyclo[2.2.1]heptanyl-(2,5-dibromo-4-methylphenyl)methanol
CID 81473785
oxan-2-yl-[4-(trifluoromethyl)thiophen-3-yl]methanol
CID 112745723

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol?
The IUPAC name of (2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol (CID 81474176) is (2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol.
What is the SMILES notation for (2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol?
The canonical SMILES for (2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol is Cc1cc(Br)c(C(O)C2CCCCO2)cc1Br.
What is the InChIKey of (2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol?
The InChIKey is MLFDNWJDYVXHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O2/c1-8-6-11(15)9(7-10(8)14)13(16)12-4-2-3-5-17-12/h6-7,12-13,16H,2-5H2,1H3.
What are the key properties of (2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol?
(2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol has a molecular weight of 364.08 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol is sourced from PubChem (CID 81474176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).