2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline

C12H15F2NOS — CID 43192346

IUPAC2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline
SMILESFC(F)Sc1ccccc1NCC1CCOC1
InChIInChI=1S/C12H15F2NOS/c13-12(14)17-11-4-2-1-3-10(11)15-7-9-5-6-16-8-9/h1-4,9,12,15H,5-8H2
InChIKeyXCBOCNRUYABGOT-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.45
Rot. Bonds5

About 2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline

2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43192346) has the molecular formula C12H15F2NOS and a molecular weight of 259.32 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline
PubChem CID43192346
Molecular FormulaC12H15F2NOS
Molecular Weight259.32 g/mol
Exact Mass259.08
IUPAC Name2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline
SMILESFC(F)Sc1ccccc1NCC1CCOC1
InChIInChI=1S/C12H15F2NOS/c13-12(14)17-11-4-2-1-3-10(11)15-7-9-5-6-16-8-9/h1-4,9,12,15H,5-8H2
InChIKeyXCBOCNRUYABGOT-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline
CID 71977936
N-methyl-2-methylsulfonyl-N-[[(3R)-oxolan-3-yl]methyl]aniline
CID 97592737
2-(Trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 157442538
4-[[4-Fluoro-3-(pentafluoro-lambda6-sulfanyl)anilino]methyl]oxolane-3-thiol
CID 163395554
[1-[2-(Difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine
CID 24691948
N-cyclopentyl-2-(difluoromethylsulfanyl)aniline
CID 28444858
2-(difluoromethylsulfanyl)-N-(2-methylpropyl)aniline
CID 28444872
2-(difluoromethylsulfanyl)-N-propan-2-ylaniline
CID 28444905
2-(difluoromethylsulfanyl)-N-propylaniline
CID 28444911
N-butyl-2-(difluoromethylsulfanyl)aniline
CID 28444912
2-(difluoromethylsulfanyl)-N-ethylaniline
CID 28444913
2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline
CID 28573570

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline (CID 43192346) is 2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline is FC(F)Sc1ccccc1NCC1CCOC1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is XCBOCNRUYABGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NOS/c13-12(14)17-11-4-2-1-3-10(11)15-7-9-5-6-16-8-9/h1-4,9,12,15H,5-8H2.
What are the key properties of 2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline?
2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 259.32 g/mol, XLogP of 3.45, 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-3-ylmethyl)aniline is sourced from PubChem (CID 43192346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).