(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol

C12H14BrClO2 — CID 115566537

IUPAC(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol
SMILESOC(c1ccc(Cl)c(Br)c1)C1CCOCC1
InChIInChI=1S/C12H14BrClO2/c13-10-7-9(1-2-11(10)14)12(15)8-3-5-16-6-4-8/h1-2,7-8,12,15H,3-6H2
InChIKeyWBJCLOQELYYMCG-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.56
Rot. Bonds2

About (3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol

(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol (PubChem CID 115566537) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol
PubChem CID115566537
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol
SMILESOC(c1ccc(Cl)c(Br)c1)C1CCOCC1
InChIInChI=1S/C12H14BrClO2/c13-10-7-9(1-2-11(10)14)12(15)8-3-5-16-6-4-8/h1-2,7-8,12,15H,3-6H2
InChIKeyWBJCLOQELYYMCG-UHFFFAOYSA-N
XLogP3.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-chlorophenyl)-cyclopropylmethanol
CID 115566480
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 113337193
(3,5-dibromophenyl)-(oxan-4-yl)methanol
CID 107978364
N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115567999
1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289486
1,3-benzodioxol-5-yl(oxan-4-yl)methanol
CID 63935647
(1R,2S)-2-amino-2-(3-bromo-4-chlorophenyl)-1-cyclopropylethanol;hydrochloride
CID 171267796
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187
(4-methylsulfanylphenyl)-(oxan-4-yl)methanol
CID 115797647
1-(3-bromo-4-chlorophenyl)-3-cyclopropylpropan-1-ol
CID 115566287
4-[(R)-amino(oxan-4-yl)methyl]-2-bromophenol
CID 131552717

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol?
The IUPAC name of (3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol (CID 115566537) is (3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol is OC(c1ccc(Cl)c(Br)c1)C1CCOCC1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol?
The InChIKey is WBJCLOQELYYMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c13-10-7-9(1-2-11(10)14)12(15)8-3-5-16-6-4-8/h1-2,7-8,12,15H,3-6H2.
What are the key properties of (3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol?
(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol has a molecular weight of 305.60 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol is sourced from PubChem (CID 115566537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).