(E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane

C10H17F2NO — CID 163269527

IUPAC(E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane
SMILESCC.CC(=O)/C=C/N1CCC(F)(F)C1
InChIInChI=1S/C8H11F2NO.C2H6/c1-7(12)2-4-11-5-3-8(9,10)6-11;1-2/h2,4H,3,5-6H2,1H3;1-2H3/b4-2+;
InChIKeyNAMVPVQLDYMGHA-VEELZWTKSA-N
MW205.25 g/mol
LogP2.46
Rot. Bonds2

About (E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane

(E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane (PubChem CID 163269527) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is (E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane.

Molecular Properties

Compound Name(E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane
PubChem CID163269527
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name(E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane
SMILESCC.CC(=O)/C=C/N1CCC(F)(F)C1
InChIInChI=1S/C8H11F2NO.C2H6/c1-7(12)2-4-11-5-3-8(9,10)6-11;1-2/h2,4H,3,5-6H2,1H3;1-2H3/b4-2+;
InChIKeyNAMVPVQLDYMGHA-VEELZWTKSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 52.46
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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Related Compounds

4-Diethylamino-1,1,1-trifluorobut-3-en-2-one
CID 5702851
(3E)-1,1,1-Trifluoro-4-(1-pyrrolidinyl)-3-buten-2-one
CID 10965368
4-(Diethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2736882
(E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
CID 2303873
1,1,1-Trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one
CID 67778609
(E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one
CID 163269482
But-3-en-2-one;1-(3,3,3-trifluoropropyl)pyrrolidine
CID 177230707
But-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine
CID 177231400
(E)-4-pyrrolidin-1-ylbut-3-en-2-one
CID 13082844
4-[Di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
CID 4548509
(E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one
CID 23236648
(3Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 44717696

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane?
The IUPAC name of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane (CID 163269527) is (E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane.
What is the SMILES notation for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane?
The canonical SMILES for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane is CC.CC(=O)/C=C/N1CCC(F)(F)C1.
What is the InChIKey of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane?
The InChIKey is NAMVPVQLDYMGHA-VEELZWTKSA-N. The full InChI is InChI=1S/C8H11F2NO.C2H6/c1-7(12)2-4-11-5-3-8(9,10)6-11;1-2/h2,4H,3,5-6H2,1H3;1-2H3/b4-2+;.
What are the key properties of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane?
(E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane has a molecular weight of 205.25 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane is sourced from PubChem (CID 163269527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).