ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine

C13H28F3N3O2 — CID 168883599

IUPACethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine
SMILESCC.CC1CCC(CN(C)CCOC(F)(F)F)N1.NC=O
InChIInChI=1S/C10H19F3N2O.C2H6.CH3NO/c1-8-3-4-9(14-8)7-15(2)5-6-16-10(11,12)13;1-2;2-1-3/h8-9,14H,3-7H2,1-2H3;1-2H3;1H,(H2,2,3)
InChIKeyCEWVBTLBVVMNCA-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.72
Rot. Bonds5

About ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine

ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine (PubChem CID 168883599) has the molecular formula C13H28F3N3O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine.

Molecular Properties

Compound Nameethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine
PubChem CID168883599
Molecular FormulaC13H28F3N3O2
Molecular Weight315.38 g/mol
Exact Mass315.21
IUPAC Nameethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine
SMILESCC.CC1CCC(CN(C)CCOC(F)(F)F)N1.NC=O
InChIInChI=1S/C10H19F3N2O.C2H6.CH3NO/c1-8-3-4-9(14-8)7-15(2)5-6-16-10(11,12)13;1-2;2-1-3/h8-9,14H,3-7H2,1-2H3;1-2H3;1H,(H2,2,3)
InChIKeyCEWVBTLBVVMNCA-UHFFFAOYSA-N
XLogP1.72
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine?
The IUPAC name of ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine (CID 168883599) is ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine.
What is the SMILES notation for ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine?
The canonical SMILES for ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine is CC.CC1CCC(CN(C)CCOC(F)(F)F)N1.NC=O.
What is the InChIKey of ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine?
The InChIKey is CEWVBTLBVVMNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O.C2H6.CH3NO/c1-8-3-4-9(14-8)7-15(2)5-6-16-10(11,12)13;1-2;2-1-3/h8-9,14H,3-7H2,1-2H3;1-2H3;1H,(H2,2,3).
What are the key properties of ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine?
ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine has a molecular weight of 315.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formamide;N-methyl-N-[(5-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethoxy)ethanamine is sourced from PubChem (CID 168883599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).