4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine

C11H21F3N2O2S — CID 79611581

IUPAC4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
SMILESCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F
InChIInChI=1S/C11H21F3N2O2S/c1-15-10(7-11(12,13)14)6-9-4-3-5-16(8-9)19(2,17)18/h9-10,15H,3-8H2,1-2H3
InChIKeyVIRCFMBEVRPWSW-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.59
Rot. Bonds5

About 4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine

4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine (PubChem CID 79611581) has the molecular formula C11H21F3N2O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
PubChem CID79611581
Molecular FormulaC11H21F3N2O2S
Molecular Weight302.36 g/mol
Exact Mass302.13
IUPAC Name4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
SMILESCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F
InChIInChI=1S/C11H21F3N2O2S/c1-15-10(7-11(12,13)14)6-9-4-3-5-16(8-9)19(2,17)18/h9-10,15H,3-8H2,1-2H3
InChIKeyVIRCFMBEVRPWSW-UHFFFAOYSA-N
XLogP1.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine (CID 79611581) is 4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine is CNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The InChIKey is VIRCFMBEVRPWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2S/c1-15-10(7-11(12,13)14)6-9-4-3-5-16(8-9)19(2,17)18/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine has a molecular weight of 302.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine is sourced from PubChem (CID 79611581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).