N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide

C12H21F3N4O — CID 111065408

IUPACN'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide
SMILESN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCOCC1
InChIInChI=1S/C12H21F3N4O/c13-12(14,15)9-18-2-1-10(8-18)7-17-11(16)19-3-5-20-6-4-19/h10H,1-9H2,(H2,16,17)
InChIKeyJLGUJVXVBUKXDK-UHFFFAOYSA-N
MW294.32 g/mol
LogP0.52
Rot. Bonds3

About N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide

N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide (PubChem CID 111065408) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide
PubChem CID111065408
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC NameN'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide
SMILESN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCOCC1
InChIInChI=1S/C12H21F3N4O/c13-12(14,15)9-18-2-1-10(8-18)7-17-11(16)19-3-5-20-6-4-19/h10H,1-9H2,(H2,16,17)
InChIKeyJLGUJVXVBUKXDK-UHFFFAOYSA-N
XLogP0.52
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide (CID 111065408) is N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide is N/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCOCC1.
What is the InChIKey of N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide?
The InChIKey is JLGUJVXVBUKXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c13-12(14,15)9-18-2-1-10(8-18)7-17-11(16)19-3-5-20-6-4-19/h10H,1-9H2,(H2,16,17).
What are the key properties of N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide?
N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide has a molecular weight of 294.32 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboximidamide is sourced from PubChem (CID 111065408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).