N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine

C13H25F3N2O2S — CID 79952841

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

About N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine

N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine (PubChem CID 79952841) has the molecular formula C13H25F3N2O2S and a molecular weight of 330.42 g/mol. Its IUPAC name is N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine.

Molecular Properties

Compound NameN-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine
PubChem CID79952841
Molecular FormulaC13H25F3N2O2S
Molecular Weight330.42 g/mol
Exact Mass330.16
IUPAC NameN-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine
SMILESCCNC(CCC(F)(F)F)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H25F3N2O2S/c1-3-17-12(6-7-13(14,15)16)9-11-5-4-8-18(10-11)21(2,19)20/h11-12,17H,3-10H2,1-2H3
InChIKeyMXTLIDXWJZUNIV-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 N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine?
The IUPAC name of N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine (CID 79952841) is N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine.
What is the SMILES notation for N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine?
The canonical SMILES for N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine is CCNC(CCC(F)(F)F)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine?
The InChIKey is MXTLIDXWJZUNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O2S/c1-3-17-12(6-7-13(14,15)16)9-11-5-4-8-18(10-11)21(2,19)20/h11-12,17H,3-10H2,1-2H3.
What are the key properties of N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine?
N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-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 N-ethyl-5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine is sourced from PubChem (CID 79952841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).