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

C13H25F3N2O2S — CID 79611010

IUPAC4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine
SMILESCCCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F
InChIInChI=1S/C13H25F3N2O2S/c1-3-6-17-12(9-13(14,15)16)8-11-5-4-7-18(10-11)21(2,19)20/h11-12,17H,3-10H2,1-2H3
InChIKeyXLPAAZMXISDKKZ-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.37
Rot. Bonds7

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

4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine (PubChem CID 79611010) has the molecular formula C13H25F3N2O2S and a molecular weight of 330.42 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine
PubChem CID79611010
Molecular FormulaC13H25F3N2O2S
Molecular Weight330.42 g/mol
Exact Mass330.16
IUPAC Name4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine
SMILESCCCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F
InChIInChI=1S/C13H25F3N2O2S/c1-3-6-17-12(9-13(14,15)16)8-11-5-4-7-18(10-11)21(2,19)20/h11-12,17H,3-10H2,1-2H3
InChIKeyXLPAAZMXISDKKZ-UHFFFAOYSA-N
XLogP2.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.37
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-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine (CID 79611010) is 4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine is CCCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine?
The InChIKey is XLPAAZMXISDKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O2S/c1-3-6-17-12(9-13(14,15)16)8-11-5-4-7-18(10-11)21(2,19)20/h11-12,17H,3-10H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine?
4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine has a molecular weight of 330.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 79611010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).