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

C8H11F3N2O — CID 176700945

IUPAC1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2O/c1-2-6(14)13-4-3-7(12,5-13)8(9,10)11/h2H,1,3-5,12H2
InChIKeyVROIVSTWMSLXQS-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.66
Rot. Bonds1

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

1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176700945) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID176700945
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2O/c1-2-6(14)13-4-3-7(12,5-13)8(9,10)11/h2H,1,3-5,12H2
InChIKeyVROIVSTWMSLXQS-UHFFFAOYSA-N
XLogP0.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.66
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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Related Compounds

N-(1-tert-butyl-4-fluoropyrrolidin-3-yl)prop-2-enamide
CID 146367147
1-(4-Amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 146504206
1-[3-Amino-3-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 176700398
1-[3-Amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 176700944
N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}prop-2-enamide
CID 60856487
3,3,3-trifluoro-N-(1-prop-2-enoylpyrrolidin-3-yl)propanamide
CID 126824759
N-[[1-(2,2,2-Trifluoroethyl)pyrrolidin-2-yl]methyl]prop-2-enamide
CID 139018801
N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166407460
N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 167779702
N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 167807269
N-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 167838684
N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 167939461

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 176700945) is 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VROIVSTWMSLXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-2-6(14)13-4-3-7(12,5-13)8(9,10)11/h2H,1,3-5,12H2.
What are the key properties of 1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 208.18 g/mol, XLogP of 0.66, 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 is sourced from PubChem (CID 176700945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).