1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane

C10H17F3N2O — CID 176700944

IUPAC1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCC(N)(C(F)(F)F)C1.CC
InChIInChI=1S/C8H11F3N2O.C2H6/c1-2-6(14)13-4-3-7(12,5-13)8(9,10)11;1-2/h2H,1,3-5,12H2;1-2H3
InChIKeyIPUOSVMCIRZARY-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.69
Rot. Bonds1

About 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane

1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane (PubChem CID 176700944) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
PubChem CID176700944
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCC(N)(C(F)(F)F)C1.CC
InChIInChI=1S/C8H11F3N2O.C2H6/c1-2-6(14)13-4-3-7(12,5-13)8(9,10)11;1-2/h2H,1,3-5,12H2;1-2H3
InChIKeyIPUOSVMCIRZARY-UHFFFAOYSA-N
XLogP1.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane?
The IUPAC name of 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane (CID 176700944) is 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane?
The canonical SMILES for 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCC(N)(C(F)(F)F)C1.CC.
What is the InChIKey of 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane?
The InChIKey is IPUOSVMCIRZARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O.C2H6/c1-2-6(14)13-4-3-7(12,5-13)8(9,10)11;1-2/h2H,1,3-5,12H2;1-2H3.
What are the key properties of 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane?
1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 238.25 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 176700944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).