2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene

C15H16BrFS — CID 79976512

IUPAC2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Br)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C15H16BrFS/c1-4-11-5-6-18-15(11)13(16)12-7-9(2)14(17)10(3)8-12/h5-8,13H,4H2,1-3H3
InChIKeyWRYKLKOCHAWZBJ-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.55
Rot. Bonds3

About 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene

2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene (PubChem CID 79976512) has the molecular formula C15H16BrFS and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene
PubChem CID79976512
Molecular FormulaC15H16BrFS
Molecular Weight327.26 g/mol
Exact Mass326.01
IUPAC Name2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Br)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C15H16BrFS/c1-4-11-5-6-18-15(11)13(16)12-7-9(2)14(17)10(3)8-12/h5-8,13H,4H2,1-3H3
InChIKeyWRYKLKOCHAWZBJ-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'}

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Related Compounds

2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene
CID 79975064
2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene
CID 79975273
2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene
CID 81157909
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene
CID 104661842
2-[bromo(thiophen-2-yl)methyl]-3-ethylthiophene
CID 79975387
2,3-dibromo-5-[bromo-(3-ethylthiophen-2-yl)methyl]thiophene
CID 80534116
N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
CID 65297026
6-[bromo-(3-ethylthiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 79975047
1-(2,6-difluoro-3-methylphenyl)-1-(3-ethylthiophen-2-yl)-N-methylmethanamine
CID 105027085
3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene
CID 80640930
2-(dichloromethyl)-3-ethylthiophene
CID 14685355
ethane;3-ethyl-2-propan-2-ylthiophene
CID 153374658

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene?
The IUPAC name of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene (CID 79976512) is 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene.
What is the SMILES notation for 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene?
The canonical SMILES for 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene is CCc1ccsc1C(Br)c1cc(C)c(F)c(C)c1.
What is the InChIKey of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene?
The InChIKey is WRYKLKOCHAWZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFS/c1-4-11-5-6-18-15(11)13(16)12-7-9(2)14(17)10(3)8-12/h5-8,13H,4H2,1-3H3.
What are the key properties of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene?
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-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-3,5-dimethylphenyl)methyl]-3-ethylthiophene is sourced from PubChem (CID 79976512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).