1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone

C13H17F3N2O — CID 134356612

IUPAC1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone
SMILESC=C(C)/C(=N\C=C/C)N1CC(F)(F)[C@@](F)(C(C)=O)C1
InChIInChI=1S/C13H17F3N2O/c1-5-6-17-11(9(2)3)18-7-12(14,10(4)19)13(15,16)8-18/h5-6H,2,7-8H2,1,3-4H3/b6-5-,17-11+/t12-/m0/s1
InChIKeyWQIYVZYCBXVMSH-ZRGFOFJZSA-N
MW274.29 g/mol
LogP2.74
Rot. Bonds3

About 1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone

1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone (PubChem CID 134356612) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone
PubChem CID134356612
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone
SMILESC=C(C)/C(=N\C=C/C)N1CC(F)(F)[C@@](F)(C(C)=O)C1
InChIInChI=1S/C13H17F3N2O/c1-5-6-17-11(9(2)3)18-7-12(14,10(4)19)13(15,16)8-18/h5-6H,2,7-8H2,1,3-4H3/b6-5-,17-11+/t12-/m0/s1
InChIKeyWQIYVZYCBXVMSH-ZRGFOFJZSA-N
XLogP2.74
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone (CID 134356612) is 1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone is C=C(C)/C(=N\C=C/C)N1CC(F)(F)[C@@](F)(C(C)=O)C1.
What is the InChIKey of 1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone?
The InChIKey is WQIYVZYCBXVMSH-ZRGFOFJZSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-5-6-17-11(9(2)3)18-7-12(14,10(4)19)13(15,16)8-18/h5-6H,2,7-8H2,1,3-4H3/b6-5-,17-11+/t12-/m0/s1.
What are the key properties of 1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone?
1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone has a molecular weight of 274.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,4,4-trifluoro-1-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 134356612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).