2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene

C12H8ClF3S — CID 61084544

IUPAC2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene
SMILESFC(F)(F)c1ccccc1C(Cl)c1cccs1
InChIInChI=1S/C12H8ClF3S/c13-11(10-6-3-7-17-10)8-4-1-2-5-9(8)12(14,15)16/h1-7,11H
InChIKeyGMZMWFYBBHXAQS-UHFFFAOYSA-N
MW276.71 g/mol
LogP5.10
Rot. Bonds2

About 2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene

2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene (PubChem CID 61084544) has the molecular formula C12H8ClF3S and a molecular weight of 276.71 g/mol. Its IUPAC name is 2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene.

Molecular Properties

Compound Name2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene
PubChem CID61084544
Molecular FormulaC12H8ClF3S
Molecular Weight276.71 g/mol
Exact Mass276.00
IUPAC Name2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene
SMILESFC(F)(F)c1ccccc1C(Cl)c1cccs1
InChIInChI=1S/C12H8ClF3S/c13-11(10-6-3-7-17-10)8-4-1-2-5-9(8)12(14,15)16/h1-7,11H
InChIKeyGMZMWFYBBHXAQS-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.71
LogP ≤ 55.10
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-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene?
The IUPAC name of 2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene (CID 61084544) is 2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene.
What is the SMILES notation for 2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene?
The canonical SMILES for 2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene is FC(F)(F)c1ccccc1C(Cl)c1cccs1.
What is the InChIKey of 2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene?
The InChIKey is GMZMWFYBBHXAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3S/c13-11(10-6-3-7-17-10)8-4-1-2-5-9(8)12(14,15)16/h1-7,11H.
What are the key properties of 2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene?
2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene has a molecular weight of 276.71 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene is sourced from PubChem (CID 61084544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).