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

C13H17F2NOS — CID 43403549

IUPAC2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline
SMILESFC(F)Sc1ccccc1NCC1CCCCO1
InChIInChI=1S/C13H17F2NOS/c14-13(15)18-12-7-2-1-6-11(12)16-9-10-5-3-4-8-17-10/h1-2,6-7,10,13,16H,3-5,8-9H2
InChIKeyQEJWQPWCUSPXSI-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.98
Rot. Bonds5

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

2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline (PubChem CID 43403549) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline
PubChem CID43403549
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline
SMILESFC(F)Sc1ccccc1NCC1CCCCO1
InChIInChI=1S/C13H17F2NOS/c14-13(15)18-12-7-2-1-6-11(12)16-9-10-5-3-4-8-17-10/h1-2,6-7,10,13,16H,3-5,8-9H2
InChIKeyQEJWQPWCUSPXSI-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline (CID 43403549) is 2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline is FC(F)Sc1ccccc1NCC1CCCCO1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline?
The InChIKey is QEJWQPWCUSPXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c14-13(15)18-12-7-2-1-6-11(12)16-9-10-5-3-4-8-17-10/h1-2,6-7,10,13,16H,3-5,8-9H2.
What are the key properties of 2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline?
2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline has a molecular weight of 273.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline is sourced from PubChem (CID 43403549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).