3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine

C9H18F2N2S — CID 142605679

IUPAC3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine
SMILESCSNC1CCN(C(C)C)CC1(F)F
InChIInChI=1S/C9H18F2N2S/c1-7(2)13-5-4-8(12-14-3)9(10,11)6-13/h7-8,12H,4-6H2,1-3H3
InChIKeyOMXSVWFNJBUUNU-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.97
Rot. Bonds3

About 3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine

3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine (PubChem CID 142605679) has the molecular formula C9H18F2N2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound Name3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine
PubChem CID142605679
Molecular FormulaC9H18F2N2S
Molecular Weight224.32 g/mol
Exact Mass224.12
IUPAC Name3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine
SMILESCSNC1CCN(C(C)C)CC1(F)F
InChIInChI=1S/C9H18F2N2S/c1-7(2)13-5-4-8(12-14-3)9(10,11)6-13/h7-8,12H,4-6H2,1-3H3
InChIKeyOMXSVWFNJBUUNU-UHFFFAOYSA-N
XLogP1.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine?
The IUPAC name of 3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine (CID 142605679) is 3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for 3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for 3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine is CSNC1CCN(C(C)C)CC1(F)F.
What is the InChIKey of 3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine?
The InChIKey is OMXSVWFNJBUUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2S/c1-7(2)13-5-4-8(12-14-3)9(10,11)6-13/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine?
3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine has a molecular weight of 224.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 142605679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).