(2-bromo-2,2-difluoro-1-methoxyethyl)benzene

C9H9BrF2O — CID 165349696

IUPAC(2-bromo-2,2-difluoro-1-methoxyethyl)benzene
SMILESCOC(c1ccccc1)C(F)(F)Br
InChIInChI=1S/C9H9BrF2O/c1-13-8(9(10,11)12)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyXMDKBSPEIYWXKI-UHFFFAOYSA-N
MW251.07 g/mol
LogP3.36
Rot. Bonds3

About (2-bromo-2,2-difluoro-1-methoxyethyl)benzene

(2-bromo-2,2-difluoro-1-methoxyethyl)benzene (PubChem CID 165349696) has the molecular formula C9H9BrF2O and a molecular weight of 251.07 g/mol. Its IUPAC name is (2-bromo-2,2-difluoro-1-methoxyethyl)benzene.

Molecular Properties

Compound Name(2-bromo-2,2-difluoro-1-methoxyethyl)benzene
PubChem CID165349696
Molecular FormulaC9H9BrF2O
Molecular Weight251.07 g/mol
Exact Mass249.98
IUPAC Name(2-bromo-2,2-difluoro-1-methoxyethyl)benzene
SMILESCOC(c1ccccc1)C(F)(F)Br
InChIInChI=1S/C9H9BrF2O/c1-13-8(9(10,11)12)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyXMDKBSPEIYWXKI-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 53.36
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

(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
(3S)-3-methoxy-2,2-dimethyl-3-phenylpropan-1-ol
CID 14871890
4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
CID 10420523
tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate
CID 10664094
3-methoxy-2,2-dimethyl-1,3-diphenylpropan-1-one
CID 100923277
trimethyl-(2,2,2-trifluoro-1-phenylethoxy)silane
CID 11218868
[(1R)-2,2,2-trifluoro-1-phenylethyl] hypoiodite
CID 90048095
2,2-dichloro-3-methoxy-1,3-diphenylpropan-1-one
CID 13184442
[(1R)-1-bromo-2,2-dimethoxyethyl]benzene
CID 129364228
1,1,1,5,5,5-hexafluoro-4-methoxy-3-phenylpentan-2-ol
CID 174318334
3-(2,2,2-trifluoro-1-methoxyethyl)aniline
CID 68987189
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293

Frequently Asked Questions

What is the IUPAC name of (2-bromo-2,2-difluoro-1-methoxyethyl)benzene?
The IUPAC name of (2-bromo-2,2-difluoro-1-methoxyethyl)benzene (CID 165349696) is (2-bromo-2,2-difluoro-1-methoxyethyl)benzene.
What is the SMILES notation for (2-bromo-2,2-difluoro-1-methoxyethyl)benzene?
The canonical SMILES for (2-bromo-2,2-difluoro-1-methoxyethyl)benzene is COC(c1ccccc1)C(F)(F)Br.
What is the InChIKey of (2-bromo-2,2-difluoro-1-methoxyethyl)benzene?
The InChIKey is XMDKBSPEIYWXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2O/c1-13-8(9(10,11)12)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of (2-bromo-2,2-difluoro-1-methoxyethyl)benzene?
(2-bromo-2,2-difluoro-1-methoxyethyl)benzene has a molecular weight of 251.07 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2,2-difluoro-1-methoxyethyl)benzene is sourced from PubChem (CID 165349696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).