ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine

C18H36F3N3O — CID 172630185

IUPACethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine
SMILESCC.CNC1(OCC(F)(F)F)CCN(CCC2CCN(C)CC2)CC1
InChIInChI=1S/C16H30F3N3O.C2H6/c1-20-15(23-13-16(17,18)19)6-11-22(12-7-15)10-5-14-3-8-21(2)9-4-14;1-2/h14,20H,3-13H2,1-2H3;1-2H3
InChIKeyCXTOZJMMRQDJPT-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.33
Rot. Bonds6

About ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine

ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine (PubChem CID 172630185) has the molecular formula C18H36F3N3O and a molecular weight of 367.50 g/mol. Its IUPAC name is ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine.

Molecular Properties

Compound Nameethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine
PubChem CID172630185
Molecular FormulaC18H36F3N3O
Molecular Weight367.50 g/mol
Exact Mass367.28
IUPAC Nameethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine
SMILESCC.CNC1(OCC(F)(F)F)CCN(CCC2CCN(C)CC2)CC1
InChIInChI=1S/C16H30F3N3O.C2H6/c1-20-15(23-13-16(17,18)19)6-11-22(12-7-15)10-5-14-3-8-21(2)9-4-14;1-2/h14,20H,3-13H2,1-2H3;1-2H3
InChIKeyCXTOZJMMRQDJPT-UHFFFAOYSA-N
XLogP3.33
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine?
The IUPAC name of ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine (CID 172630185) is ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine.
What is the SMILES notation for ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine?
The canonical SMILES for ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine is CC.CNC1(OCC(F)(F)F)CCN(CCC2CCN(C)CC2)CC1.
What is the InChIKey of ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine?
The InChIKey is CXTOZJMMRQDJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N3O.C2H6/c1-20-15(23-13-16(17,18)19)6-11-22(12-7-15)10-5-14-3-8-21(2)9-4-14;1-2/h14,20H,3-13H2,1-2H3;1-2H3.
What are the key properties of ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine?
ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine has a molecular weight of 367.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-4-(2,2,2-trifluoroethoxy)piperidin-4-amine is sourced from PubChem (CID 172630185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).