1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid

C9H11F5N2O3 — CID 146504205

IUPAC1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CC(N)C(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10F2N2O.C2HF3O2/c1-2-6(12)11-3-5(10)7(8,9)4-11;3-2(4,5)1(6)7/h2,5H,1,3-4,10H2;(H,6,7)
InChIKeyBPPVVYPZWKVZFH-UHFFFAOYSA-N
MW290.19 g/mol
LogP0.61
Rot. Bonds1

About 1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid

1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 146504205) has the molecular formula C9H11F5N2O3 and a molecular weight of 290.19 g/mol. Its IUPAC name is 1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID146504205
Molecular FormulaC9H11F5N2O3
Molecular Weight290.19 g/mol
Exact Mass290.07
IUPAC Name1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CC(N)C(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10F2N2O.C2HF3O2/c1-2-6(12)11-3-5(10)7(8,9)4-11;3-2(4,5)1(6)7/h2,5H,1,3-4,10H2;(H,6,7)
InChIKeyBPPVVYPZWKVZFH-UHFFFAOYSA-N
XLogP0.61
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Aminopyrrolidin-1-yl)prop-2-en-1-one, trifluoroacetic acid
CID 177798548
1-(4-Amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 146504206
(4,4-Difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamic acid
CID 146504224
1-(3-Aminoazetidin-1-yl)prop-2-en-1-one 2,2,2-trifluoroacetate
CID 146585918
1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 163522682
3,3,3-trifluoro-N-(1-prop-2-enoylpyrrolidin-3-yl)propanamide
CID 126824759
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
N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid
CID 167987144
N-(pyrrolidin-3-yl)prop-2-enamide; trifluoroacetic acid
CID 178201006

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 146504205) is 1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid is C=CC(=O)N1CC(N)C(F)(F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is BPPVVYPZWKVZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N2O.C2HF3O2/c1-2-6(12)11-3-5(10)7(8,9)4-11;3-2(4,5)1(6)7/h2,5H,1,3-4,10H2;(H,6,7).
What are the key properties of 1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid?
1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 290.19 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146504205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).