3-[bromo-(2,4-difluorophenyl)methyl]oxane

C12H13BrF2O — CID 63013323

IUPAC3-[bromo-(2,4-difluorophenyl)methyl]oxane
SMILESFc1ccc(C(Br)C2CCCOC2)c(F)c1
InChIInChI=1S/C12H13BrF2O/c13-12(8-2-1-5-16-7-8)10-4-3-9(14)6-11(10)15/h3-4,6,8,12H,1-2,5,7H2
InChIKeyVKYHOMUSGLHEIH-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.83
Rot. Bonds2

About 3-[bromo-(2,4-difluorophenyl)methyl]oxane

3-[bromo-(2,4-difluorophenyl)methyl]oxane (PubChem CID 63013323) has the molecular formula C12H13BrF2O and a molecular weight of 291.13 g/mol. Its IUPAC name is 3-[bromo-(2,4-difluorophenyl)methyl]oxane.

Molecular Properties

Compound Name3-[bromo-(2,4-difluorophenyl)methyl]oxane
PubChem CID63013323
Molecular FormulaC12H13BrF2O
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name3-[bromo-(2,4-difluorophenyl)methyl]oxane
SMILESFc1ccc(C(Br)C2CCCOC2)c(F)c1
InChIInChI=1S/C12H13BrF2O/c13-12(8-2-1-5-16-7-8)10-4-3-9(14)6-11(10)15/h3-4,6,8,12H,1-2,5,7H2
InChIKeyVKYHOMUSGLHEIH-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.83
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-[chloro-(2,4-difluorophenyl)methyl]oxane
CID 63014568
(2,4-difluorophenyl)-(oxan-3-yl)methanol
CID 63014562
[(2,4-difluorophenyl)-(oxan-3-yl)methyl]hydrazine
CID 105229979
(2-bromo-4-fluorophenyl)-(oxan-3-yl)methanamine
CID 107138851
(2-chloro-4-fluorophenyl)-(oxan-3-yl)methanol
CID 107136089
(5-fluoro-2-methylphenyl)-(oxan-3-yl)methanol
CID 63899537
N-[(2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 63010696
4-fluoro-2-[hydrazinyl(oxan-3-yl)methyl]aniline
CID 107139674
[2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane
CID 114458717
1-(1-bromo-2-cyclohexylethyl)-2,4-difluorobenzene
CID 63442452
(2,4-difluorophenyl)-(oxan-4-yl)methanol
CID 62905509
N-methyl-1-(oxan-3-yl)-1-(2,4,6-trifluorophenyl)methanamine
CID 63012396

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,4-difluorophenyl)methyl]oxane?
The IUPAC name of 3-[bromo-(2,4-difluorophenyl)methyl]oxane (CID 63013323) is 3-[bromo-(2,4-difluorophenyl)methyl]oxane.
What is the SMILES notation for 3-[bromo-(2,4-difluorophenyl)methyl]oxane?
The canonical SMILES for 3-[bromo-(2,4-difluorophenyl)methyl]oxane is Fc1ccc(C(Br)C2CCCOC2)c(F)c1.
What is the InChIKey of 3-[bromo-(2,4-difluorophenyl)methyl]oxane?
The InChIKey is VKYHOMUSGLHEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c13-12(8-2-1-5-16-7-8)10-4-3-9(14)6-11(10)15/h3-4,6,8,12H,1-2,5,7H2.
What are the key properties of 3-[bromo-(2,4-difluorophenyl)methyl]oxane?
3-[bromo-(2,4-difluorophenyl)methyl]oxane has a molecular weight of 291.13 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,4-difluorophenyl)methyl]oxane is sourced from PubChem (CID 63013323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).