2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene

C16H15BrF2O — CID 63435375

IUPAC2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)Cc2ccccc2C)c(F)c1
InChIInChI=1S/C16H15BrF2O/c1-10-5-3-4-6-11(10)7-13(17)16-14(18)8-12(20-2)9-15(16)19/h3-6,8-9,13H,7H2,1-2H3
InChIKeyLRCJFBZENTXKIT-UHFFFAOYSA-N
MW341.20 g/mol
LogP4.96
Rot. Bonds4

About 2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene

2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 63435375) has the molecular formula C16H15BrF2O and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
PubChem CID63435375
Molecular FormulaC16H15BrF2O
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)Cc2ccccc2C)c(F)c1
InChIInChI=1S/C16H15BrF2O/c1-10-5-3-4-6-11(10)7-13(17)16-14(18)8-12(20-2)9-15(16)19/h3-6,8-9,13H,7H2,1-2H3
InChIKeyLRCJFBZENTXKIT-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435333
1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
CID 63544372
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435285
2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 81476978
2-[1-bromo-2-(2-fluorophenyl)ethyl]-1,3-difluorobenzene
CID 55224470
1-(2,6-difluoro-4-methoxyphenyl)-2-(2,5-dimethylphenyl)ethanamine
CID 62538840
2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene
CID 114753540
1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene
CID 63544531
2-[chloro(phenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 61082122
2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435031
1-(2,5-dimethoxyphenyl)-2-(2-methylphenyl)ethanol
CID 61100911
1-(2-bromo-5-methoxyphenyl)-3-(2-methylphenyl)propan-2-ol
CID 65325394

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene (CID 63435375) is 2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Br)Cc2ccccc2C)c(F)c1.
What is the InChIKey of 2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is LRCJFBZENTXKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O/c1-10-5-3-4-6-11(10)7-13(17)16-14(18)8-12(20-2)9-15(16)19/h3-6,8-9,13H,7H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene has a molecular weight of 341.20 g/mol, XLogP of 4.96, 4 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-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63435375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).