but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine

C13H24F3NO — CID 177231400

IUPACbut-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine
SMILESC=CC(C)=O.CC.FC(F)(F)CCN1CCCC1
InChIInChI=1S/C7H12F3N.C4H6O.C2H6/c8-7(9,10)3-6-11-4-1-2-5-11;1-3-4(2)5;1-2/h1-6H2;3H,1H2,2H3;1-2H3
InChIKeyPTEVVDAKXLWBRY-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.82
Rot. Bonds3

About but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine

but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine (PubChem CID 177231400) has the molecular formula C13H24F3NO and a molecular weight of 267.33 g/mol. Its IUPAC name is but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine.

Molecular Properties

Compound Namebut-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine
PubChem CID177231400
Molecular FormulaC13H24F3NO
Molecular Weight267.33 g/mol
Exact Mass267.18
IUPAC Namebut-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine
SMILESC=CC(C)=O.CC.FC(F)(F)CCN1CCCC1
InChIInChI=1S/C7H12F3N.C4H6O.C2H6/c8-7(9,10)3-6-11-4-1-2-5-11;1-3-4(2)5;1-2/h1-6H2;3H,1H2,2H3;1-2H3
InChIKeyPTEVVDAKXLWBRY-UHFFFAOYSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
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 but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine?
The IUPAC name of but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine (CID 177231400) is but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine.
What is the SMILES notation for but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine?
The canonical SMILES for but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine is C=CC(C)=O.CC.FC(F)(F)CCN1CCCC1.
What is the InChIKey of but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine?
The InChIKey is PTEVVDAKXLWBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N.C4H6O.C2H6/c8-7(9,10)3-6-11-4-1-2-5-11;1-3-4(2)5;1-2/h1-6H2;3H,1H2,2H3;1-2H3.
What are the key properties of but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine?
but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine has a molecular weight of 267.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine is sourced from PubChem (CID 177231400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).