1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine

C11H21F3N2O3S — CID 61491345

IUPAC1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine
SMILESCS(=O)(=O)N1CCC(NCCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H21F3N2O3S/c1-20(17,18)16-6-3-10(4-7-16)15-5-2-8-19-9-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyUGROCLFSXCARGH-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.97
Rot. Bonds7

About 1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine

1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine (PubChem CID 61491345) has the molecular formula C11H21F3N2O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine
PubChem CID61491345
Molecular FormulaC11H21F3N2O3S
Molecular Weight318.36 g/mol
Exact Mass318.12
IUPAC Name1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine
SMILESCS(=O)(=O)N1CCC(NCCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H21F3N2O3S/c1-20(17,18)16-6-3-10(4-7-16)15-5-2-8-19-9-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyUGROCLFSXCARGH-UHFFFAOYSA-N
XLogP0.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 91654571
CID 91654571
CID 86820423
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CID 60921764
CID 60921764
CID 169661758
CID 169661758
CID 43602820
CID 43602820
CID 43628954
CID 43628954
CID 54592982
CID 54592982
CID 55009641
CID 55009641
CID 55250999
CID 55250999
CID 60805921
CID 60805921
CID 60806102
CID 60806102
CID 60807287
CID 60807287

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine?
The IUPAC name of 1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine (CID 61491345) is 1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine.
What is the SMILES notation for 1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine?
The canonical SMILES for 1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine is CS(=O)(=O)N1CCC(NCCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine?
The InChIKey is UGROCLFSXCARGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O3S/c1-20(17,18)16-6-3-10(4-7-16)15-5-2-8-19-9-11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine?
1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine has a molecular weight of 318.36 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine is sourced from PubChem (CID 61491345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).