4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane

C13H15BrF2O2 — CID 65004281

IUPAC4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane
SMILESFc1cccc(OCC2(CBr)CCOCC2)c1F
InChIInChI=1S/C13H15BrF2O2/c14-8-13(4-6-17-7-5-13)9-18-11-3-1-2-10(15)12(11)16/h1-3H,4-9H2
InChIKeyBKECRGLQWPSQLZ-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.54
Rot. Bonds4

About 4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane

4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane (PubChem CID 65004281) has the molecular formula C13H15BrF2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane
PubChem CID65004281
Molecular FormulaC13H15BrF2O2
Molecular Weight321.16 g/mol
Exact Mass320.02
IUPAC Name4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane
SMILESFc1cccc(OCC2(CBr)CCOCC2)c1F
InChIInChI=1S/C13H15BrF2O2/c14-8-13(4-6-17-7-5-13)9-18-11-3-1-2-10(15)12(11)16/h1-3H,4-9H2
InChIKeyBKECRGLQWPSQLZ-UHFFFAOYSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006053
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65008684
4-(bromomethyl)-4-[(2-methylsulfanylphenoxy)methyl]oxane
CID 65004385
4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane
CID 65004786
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657626
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657637
1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004785
1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone
CID 65004282
4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane
CID 65004885
[1-[(2,3-difluorophenoxy)methyl]cyclohexyl]methanesulfonamide
CID 65007096
4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane
CID 65004434
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene
CID 65008006

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane (CID 65004281) is 4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane is Fc1cccc(OCC2(CBr)CCOCC2)c1F.
What is the InChIKey of 4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane?
The InChIKey is BKECRGLQWPSQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O2/c14-8-13(4-6-17-7-5-13)9-18-11-3-1-2-10(15)12(11)16/h1-3H,4-9H2.
What are the key properties of 4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane?
4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane has a molecular weight of 321.16 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane is sourced from PubChem (CID 65004281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).