3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol

C12H14BrClO2 — CID 106471285

IUPAC3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol
SMILESOC1CCOCC1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClO2/c13-10-2-1-8(11(14)6-10)5-9-7-16-4-3-12(9)15/h1-2,6,9,12,15H,3-5,7H2
InChIKeyYYHMWHKFBKLCFZ-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.04
Rot. Bonds2

About 3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol

3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol (PubChem CID 106471285) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol
PubChem CID106471285
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol
SMILESOC1CCOCC1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClO2/c13-10-2-1-8(11(14)6-10)5-9-7-16-4-3-12(9)15/h1-2,6,9,12,15H,3-5,7H2
InChIKeyYYHMWHKFBKLCFZ-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
CID 106471353
N-[(4-bromo-2-chlorophenyl)methyl]oxolan-3-amine
CID 115688940
3-[(2-bromophenyl)methyl]oxan-4-ol
CID 106471230
3-[(3-chloro-4-fluorophenyl)methyl]oxan-4-ol
CID 106471356
(3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol
CID 97169905
3-[(4-chlorophenyl)methyl]oxan-4-ol
CID 71649863
3-(4-bromo-2-chlorophenyl)-N-(oxolan-3-yl)propanamide
CID 172652075
3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol
CID 106471228
3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide
CID 71649230
3-[(4-hydroxyphenyl)methyl]oxan-4-ol
CID 106471081
3-[(4-bromo-2-chlorophenyl)methoxy]oxetane
CID 102607207
3-[2-(3-bromophenoxy)ethyl]oxan-4-ol
CID 106471299

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol (CID 106471285) is 3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol is OC1CCOCC1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol?
The InChIKey is YYHMWHKFBKLCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c13-10-2-1-8(11(14)6-10)5-9-7-16-4-3-12(9)15/h1-2,6,9,12,15H,3-5,7H2.
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol?
3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol has a molecular weight of 305.60 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol is sourced from PubChem (CID 106471285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).