2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene

C14H13BrF2S — CID 81158192

IUPAC2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)Cc2cccc(F)c2F)s1
InChIInChI=1S/C14H13BrF2S/c1-8-6-9(2)18-14(8)11(15)7-10-4-3-5-12(16)13(10)17/h3-6,11H,7H2,1-2H3
InChIKeyXBGPKZGXWBEGSA-UHFFFAOYSA-N
MW331.23 g/mol
LogP5.32
Rot. Bonds3

About 2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene

2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene (PubChem CID 81158192) has the molecular formula C14H13BrF2S and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene
PubChem CID81158192
Molecular FormulaC14H13BrF2S
Molecular Weight331.23 g/mol
Exact Mass329.99
IUPAC Name2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)Cc2cccc(F)c2F)s1
InChIInChI=1S/C14H13BrF2S/c1-8-6-9(2)18-14(8)11(15)7-10-4-3-5-12(16)13(10)17/h3-6,11H,7H2,1-2H3
InChIKeyXBGPKZGXWBEGSA-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.23
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene (CID 81158192) is 2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Br)Cc2cccc(F)c2F)s1.
What is the InChIKey of 2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene?
The InChIKey is XBGPKZGXWBEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2S/c1-8-6-9(2)18-14(8)11(15)7-10-4-3-5-12(16)13(10)17/h3-6,11H,7H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene?
2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene has a molecular weight of 331.23 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81158192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).