2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene

C10H11BrF2O — CID 103514543

IUPAC2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Br)C(F)F
InChIInChI=1S/C10H11BrF2O/c1-6-3-4-8(14-2)7(5-6)9(11)10(12)13/h3-5,9-10H,1-2H3
InChIKeyJAGBMEDGIKNWSO-UHFFFAOYSA-N
MW265.10 g/mol
LogP3.70
Rot. Bonds3

About 2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene

2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene (PubChem CID 103514543) has the molecular formula C10H11BrF2O and a molecular weight of 265.10 g/mol. Its IUPAC name is 2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene
PubChem CID103514543
Molecular FormulaC10H11BrF2O
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Name2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Br)C(F)F
InChIInChI=1S/C10H11BrF2O/c1-6-3-4-8(14-2)7(5-6)9(11)10(12)13/h3-5,9-10H,1-2H3
InChIKeyJAGBMEDGIKNWSO-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 53.70
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-[bromo-(2-fluorophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63443769
1-bromo-4-(1-bromo-2,2-difluoroethyl)-2,5-dimethoxybenzene
CID 103514676
5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63443341
[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]azanium
CID 7047666
1-methoxy-2-(1-methoxyethyl)-4-methylbenzene
CID 71396401
2-fluoro-2-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 105426365
2,2,3,3-tetrafluoro-1-(2-methoxy-5-methylphenyl)propan-1-amine
CID 79660894
2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 61095803
1-bromo-4-[bromo-(2-methoxy-5-methylphenyl)methyl]-2-fluorobenzene
CID 63443676
1-[bromo-(2-methoxy-5-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438493
2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine
CID 107443810
2-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63443300

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene?
The IUPAC name of 2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene (CID 103514543) is 2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene is COc1ccc(C)cc1C(Br)C(F)F.
What is the InChIKey of 2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene?
The InChIKey is JAGBMEDGIKNWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2O/c1-6-3-4-8(14-2)7(5-6)9(11)10(12)13/h3-5,9-10H,1-2H3.
What are the key properties of 2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene?
2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene has a molecular weight of 265.10 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene is sourced from PubChem (CID 103514543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).