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

C13H18F2N2S — CID 80553229

IUPAC2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline
SMILESFC(F)Sc1ccccc1NCC1CCCNC1
InChIInChI=1S/C13H18F2N2S/c14-13(15)18-12-6-2-1-5-11(12)17-9-10-4-3-7-16-8-10/h1-2,5-6,10,13,16-17H,3-4,7-9H2
InChIKeyIOOICZJVHLGPHM-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.41
Rot. Bonds5

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

2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline (PubChem CID 80553229) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline
PubChem CID80553229
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline
SMILESFC(F)Sc1ccccc1NCC1CCCNC1
InChIInChI=1S/C13H18F2N2S/c14-13(15)18-12-6-2-1-5-11(12)17-9-10-4-3-7-16-8-10/h1-2,5-6,10,13,16-17H,3-4,7-9H2
InChIKeyIOOICZJVHLGPHM-UHFFFAOYSA-N
XLogP3.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
CID 80553558
N-(piperidin-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 62313468
N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine
CID 103980412
2-tert-butyl-N-(piperidin-3-ylmethyl)aniline
CID 79018960
N-(piperidin-3-ylmethyl)-2-pyrrolidin-1-ylaniline
CID 80553691
5-(piperidin-3-ylmethylamino)naphthalen-1-ol
CID 80554062
N-(piperidin-3-ylmethyl)-2-propoxyaniline
CID 80553333
2-(diethylaminomethyl)-N-(piperidin-3-ylmethyl)aniline
CID 80554129
N-methyl-2-[2-(piperidin-3-ylmethylamino)phenyl]acetamide
CID 80553694
4-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020016
N-(piperidin-3-ylmethyl)quinolin-8-amine
CID 80553061
2-(difluoromethylsulfanyl)-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 55100178

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline (CID 80553229) is 2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline is FC(F)Sc1ccccc1NCC1CCCNC1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is IOOICZJVHLGPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c14-13(15)18-12-6-2-1-5-11(12)17-9-10-4-3-7-16-8-10/h1-2,5-6,10,13,16-17H,3-4,7-9H2.
What are the key properties of 2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline?
2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 272.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 80553229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).