2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline

C12H15F2NOS — CID 43179677

IUPAC2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline
SMILESFC(F)Sc1ccccc1NCC1CCCO1
InChIInChI=1S/C12H15F2NOS/c13-12(14)17-11-6-2-1-5-10(11)15-8-9-4-3-7-16-9/h1-2,5-6,9,12,15H,3-4,7-8H2
InChIKeyFYMVLHQLZVKJEC-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.59
Rot. Bonds5

About 2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline

2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline (PubChem CID 43179677) has the molecular formula C12H15F2NOS and a molecular weight of 259.32 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline
PubChem CID43179677
Molecular FormulaC12H15F2NOS
Molecular Weight259.32 g/mol
Exact Mass259.08
IUPAC Name2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline
SMILESFC(F)Sc1ccccc1NCC1CCCO1
InChIInChI=1S/C12H15F2NOS/c13-12(14)17-11-6-2-1-5-10(11)15-8-9-4-3-7-16-9/h1-2,5-6,9,12,15H,3-4,7-8H2
InChIKeyFYMVLHQLZVKJEC-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline (CID 43179677) is 2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline is FC(F)Sc1ccccc1NCC1CCCO1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is FYMVLHQLZVKJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NOS/c13-12(14)17-11-6-2-1-5-10(11)15-8-9-4-3-7-16-9/h1-2,5-6,9,12,15H,3-4,7-8H2.
What are the key properties of 2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline?
2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 259.32 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 43179677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).