2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene

C12H9BrClFS — CID 63430881

IUPAC2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene
SMILESCc1ccc(C(Cl)c2cc(Br)ccc2F)s1
InChIInChI=1S/C12H9BrClFS/c1-7-2-5-11(16-7)12(14)9-6-8(13)3-4-10(9)15/h2-6,12H,1H3
InChIKeyUEYXTBFTSBITRA-UHFFFAOYSA-N
MW319.63 g/mol
LogP5.29
Rot. Bonds2

About 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene

2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene (PubChem CID 63430881) has the molecular formula C12H9BrClFS and a molecular weight of 319.63 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene
PubChem CID63430881
Molecular FormulaC12H9BrClFS
Molecular Weight319.63 g/mol
Exact Mass317.93
IUPAC Name2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene
SMILESCc1ccc(C(Cl)c2cc(Br)ccc2F)s1
InChIInChI=1S/C12H9BrClFS/c1-7-2-5-11(16-7)12(14)9-6-8(13)3-4-10(9)15/h2-6,12H,1H3
InChIKeyUEYXTBFTSBITRA-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.63
LogP ≤ 55.29
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-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene (CID 63430881) is 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene is Cc1ccc(C(Cl)c2cc(Br)ccc2F)s1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene?
The InChIKey is UEYXTBFTSBITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFS/c1-7-2-5-11(16-7)12(14)9-6-8(13)3-4-10(9)15/h2-6,12H,1H3.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene?
2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene has a molecular weight of 319.63 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)-chloromethyl]-5-methylthiophene is sourced from PubChem (CID 63430881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).