3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene

C13H11ClF2S — CID 79808143

IUPAC3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene
SMILESCc1cc(C(Cl)c2cscc2C)c(F)cc1F
InChIInChI=1S/C13H11ClF2S/c1-7-3-9(12(16)4-11(7)15)13(14)10-6-17-5-8(10)2/h3-6,13H,1-2H3
InChIKeyHPOUKUNYNMJSOJ-UHFFFAOYSA-N
MW272.75 g/mol
LogP4.97
Rot. Bonds2

About 3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene

3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene (PubChem CID 79808143) has the molecular formula C13H11ClF2S and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene
PubChem CID79808143
Molecular FormulaC13H11ClF2S
Molecular Weight272.75 g/mol
Exact Mass272.02
IUPAC Name3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene
SMILESCc1cc(C(Cl)c2cscc2C)c(F)cc1F
InChIInChI=1S/C13H11ClF2S/c1-7-3-9(12(16)4-11(7)15)13(14)10-6-17-5-8(10)2/h3-6,13H,1-2H3
InChIKeyHPOUKUNYNMJSOJ-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 54.97
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 3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene?
The IUPAC name of 3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene (CID 79808143) is 3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene?
The canonical SMILES for 3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene is Cc1cc(C(Cl)c2cscc2C)c(F)cc1F.
What is the InChIKey of 3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene?
The InChIKey is HPOUKUNYNMJSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2S/c1-7-3-9(12(16)4-11(7)15)13(14)10-6-17-5-8(10)2/h3-6,13H,1-2H3.
What are the key properties of 3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene?
3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene has a molecular weight of 272.75 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 79808143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).