N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H23F3N2O — CID 54961971

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCN1CCC(CNCCCOCC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2O/c1-2-17-6-4-11(9-17)8-16-5-3-7-18-10-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyORGKVGLVKBJOCA-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.89
Rot. Bonds8

About N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 54961971) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID54961971
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCN1CCC(CNCCCOCC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2O/c1-2-17-6-4-11(9-17)8-16-5-3-7-18-10-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyORGKVGLVKBJOCA-UHFFFAOYSA-N
XLogP1.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 54961971) is N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is CCN1CCC(CNCCCOCC(F)(F)F)C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is ORGKVGLVKBJOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-2-17-6-4-11(9-17)8-16-5-3-7-18-10-12(13,14)15/h11,16H,2-10H2,1H3.
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 268.32 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 54961971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).