2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene

C14H13BrF2S — CID 82816050

IUPAC2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)c2c(F)ccc(C)c2F)s1
InChIInChI=1S/C14H13BrF2S/c1-7-4-5-10(16)11(13(7)17)12(15)14-8(2)6-9(3)18-14/h4-6,12H,1-3H3
InChIKeyCWQXWNUITGDMMC-UHFFFAOYSA-N
MW331.23 g/mol
LogP5.44
Rot. Bonds2

About 2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene

2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene (PubChem CID 82816050) has the molecular formula C14H13BrF2S and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene
PubChem CID82816050
Molecular FormulaC14H13BrF2S
Molecular Weight331.23 g/mol
Exact Mass329.99
IUPAC Name2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)c2c(F)ccc(C)c2F)s1
InChIInChI=1S/C14H13BrF2S/c1-7-4-5-10(16)11(13(7)17)12(15)14-8(2)6-9(3)18-14/h4-6,12H,1-3H3
InChIKeyCWQXWNUITGDMMC-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.23
LogP ≤ 55.44
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-(5-chloro-2-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 81158655
3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene
CID 102835742
2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene
CID 81158563
2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 102884679
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 107992094
2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 83048005
2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene
CID 81158756
2-[bromo-(4-bromo-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81158840
2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene
CID 81158192
2-[bromo-(4-chloro-2-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 81158564
2-[1-bromo-2-(2-fluorophenyl)ethyl]-3,5-dimethylthiophene
CID 81158746
2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene
CID 81158449

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene (CID 82816050) is 2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Br)c2c(F)ccc(C)c2F)s1.
What is the InChIKey of 2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene?
The InChIKey is CWQXWNUITGDMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2S/c1-7-4-5-10(16)11(13(7)17)12(15)14-8(2)6-9(3)18-14/h4-6,12H,1-3H3.
What are the key properties of 2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene?
2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene has a molecular weight of 331.23 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 82816050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).