2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene

C15H16BrFS — CID 106880074

IUPAC2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Br)c2c(C)cc(F)cc2C)s1
InChIInChI=1S/C15H16BrFS/c1-4-12-5-6-13(18-12)15(16)14-9(2)7-11(17)8-10(14)3/h5-8,15H,4H2,1-3H3
InChIKeyIKKPRDKZVFKGLK-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.55
Rot. Bonds3

About 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene

2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene (PubChem CID 106880074) has the molecular formula C15H16BrFS and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene
PubChem CID106880074
Molecular FormulaC15H16BrFS
Molecular Weight327.26 g/mol
Exact Mass326.01
IUPAC Name2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Br)c2c(C)cc(F)cc2C)s1
InChIInChI=1S/C15H16BrFS/c1-4-12-5-6-13(18-12)15(16)14-9(2)7-11(17)8-10(14)3/h5-8,15H,4H2,1-3H3
InChIKeyIKKPRDKZVFKGLK-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene 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-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene
CID 63438170
5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764860
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran
CID 63439268
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440927
3-bromo-5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-methylthiophene
CID 102835721
2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene
CID 114249314
2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 63439491
2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene
CID 107477597
2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene
CID 63431184
2-[bromo-(5-methylthiophen-3-yl)methyl]-5-ethylthiophene
CID 130763345
2-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-5-ethylthiophene
CID 81284879
2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 106862993

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene?
The IUPAC name of 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene (CID 106880074) is 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene?
The canonical SMILES for 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene is CCc1ccc(C(Br)c2c(C)cc(F)cc2C)s1.
What is the InChIKey of 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene?
The InChIKey is IKKPRDKZVFKGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFS/c1-4-12-5-6-13(18-12)15(16)14-9(2)7-11(17)8-10(14)3/h5-8,15H,4H2,1-3H3.
What are the key properties of 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene?
2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene has a molecular weight of 327.26 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene is sourced from PubChem (CID 106880074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).