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

C17H17BrF2O — CID 63435333

IUPAC2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)Cc2cc(C)ccc2C)c(F)c1
InChIInChI=1S/C17H17BrF2O/c1-10-4-5-11(2)12(6-10)7-14(18)17-15(19)8-13(21-3)9-16(17)20/h4-6,8-9,14H,7H2,1-3H3
InChIKeyJQENTDJTZJDRKR-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.27
Rot. Bonds4

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

2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 63435333) has the molecular formula C17H17BrF2O and a molecular weight of 355.22 g/mol. Its IUPAC name is 2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
PubChem CID63435333
Molecular FormulaC17H17BrF2O
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)Cc2cc(C)ccc2C)c(F)c1
InChIInChI=1S/C17H17BrF2O/c1-10-4-5-11(2)12(6-10)7-14(18)17-15(19)8-13(21-3)9-16(17)20/h4-6,8-9,14H,7H2,1-3H3
InChIKeyJQENTDJTZJDRKR-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.27
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-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435375
1-(2,6-difluoro-4-methoxyphenyl)-2-(2,5-dimethylphenyl)ethanamine
CID 62538840
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene
CID 63443786
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4-difluorobenzene
CID 55219697
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435285
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396025
3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran
CID 65152403
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-3,5-dimethoxybenzene
CID 63543209
2-(2,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)ethanol
CID 62538036
2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63531076
(2,6-difluoro-4-methoxyphenyl)-(2,4-dimethylphenyl)methanamine
CID 60964479
2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene
CID 79206222

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene (CID 63435333) is 2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Br)Cc2cc(C)ccc2C)c(F)c1.
What is the InChIKey of 2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is JQENTDJTZJDRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2O/c1-10-4-5-11(2)12(6-10)7-14(18)17-15(19)8-13(21-3)9-16(17)20/h4-6,8-9,14H,7H2,1-3H3.
What are the key properties of 2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene has a molecular weight of 355.22 g/mol, XLogP of 5.27, 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-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63435333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).