2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene

C19H24F2OS — CID 72947219

IUPAC2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene
SMILESCCCCCCC(F)(F)C(OCc1ccccc1)c1cccs1
InChIInChI=1S/C19H24F2OS/c1-2-3-4-8-13-19(20,21)18(17-12-9-14-23-17)22-15-16-10-6-5-7-11-16/h5-7,9-12,14,18H,2-4,8,13,15H2,1H3
InChIKeyKZKYGSVGBGWPIQ-UHFFFAOYSA-N
MW338.46 g/mol
LogP6.61
Rot. Bonds10

About 2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene

2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene (PubChem CID 72947219) has the molecular formula C19H24F2OS and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene.

Molecular Properties

Compound Name2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene
PubChem CID72947219
Molecular FormulaC19H24F2OS
Molecular Weight338.46 g/mol
Exact Mass338.15
IUPAC Name2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene
SMILESCCCCCCC(F)(F)C(OCc1ccccc1)c1cccs1
InChIInChI=1S/C19H24F2OS/c1-2-3-4-8-13-19(20,21)18(17-12-9-14-23-17)22-15-16-10-6-5-7-11-16/h5-7,9-12,14,18H,2-4,8,13,15H2,1H3
InChIKeyKZKYGSVGBGWPIQ-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene?
The IUPAC name of 2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene (CID 72947219) is 2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene.
What is the SMILES notation for 2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene?
The canonical SMILES for 2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene is CCCCCCC(F)(F)C(OCc1ccccc1)c1cccs1.
What is the InChIKey of 2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene?
The InChIKey is KZKYGSVGBGWPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2OS/c1-2-3-4-8-13-19(20,21)18(17-12-9-14-23-17)22-15-16-10-6-5-7-11-16/h5-7,9-12,14,18H,2-4,8,13,15H2,1H3.
What are the key properties of 2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene?
2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene has a molecular weight of 338.46 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1-phenylmethoxyoctyl)thiophene is sourced from PubChem (CID 72947219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).