1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one

C11H17F2NO — CID 130426746

IUPAC1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(F)CC1CC(C)C
InChIInChI=1S/C11H17F2NO/c1-4-10(15)14-7-11(12,13)6-9(14)5-8(2)3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyYLAVJXDFUQLVFA-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.45
Rot. Bonds3

About 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130426746) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130426746
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(F)CC1CC(C)C
InChIInChI=1S/C11H17F2NO/c1-4-10(15)14-7-11(12,13)6-9(14)5-8(2)3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyYLAVJXDFUQLVFA-UHFFFAOYSA-N
XLogP2.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]prop-2-enamide
CID 21049855
N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide
CID 58454635
1-[2-Ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58868301
1-[2-Ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
CID 58868305
1-[1-Propyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
CID 59018766
1-[1-Ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
CID 59018776
1-[1-Methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
CID 59018778
1-[1-Butyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
CID 59018820
N-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonyl)prop-2-enamide
CID 59782720
N-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-pentyldecyl)prop-2-enamide
CID 59782723
N-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-propyldecyl)prop-2-enamide
CID 59853271
1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrrole-2,5-dione
CID 118669814

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 130426746) is 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(F)(F)CC1CC(C)C.
What is the InChIKey of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YLAVJXDFUQLVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO/c1-4-10(15)14-7-11(12,13)6-9(14)5-8(2)3/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 217.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130426746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).