(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen

C12H22F2N2O — CID 162375538

IUPAC(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen
SMILESCCC(C)NC(=O)/C=C/CN1CCC(F)(F)C1.[H][H]
InChIInChI=1S/C12H20F2N2O.H2/c1-3-10(2)15-11(17)5-4-7-16-8-6-12(13,14)9-16;/h4-5,10H,3,6-9H2,1-2H3,(H,15,17);1H/b5-4+;
InChIKeyDTYRVVPINZCHGI-FXRZFVDSSA-N
MW248.32 g/mol
LogP2.04
Rot. Bonds5

About (E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen

(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen (PubChem CID 162375538) has the molecular formula C12H22F2N2O and a molecular weight of 248.32 g/mol. Its IUPAC name is (E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen.

Molecular Properties

Compound Name(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen
PubChem CID162375538
Molecular FormulaC12H22F2N2O
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Name(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen
SMILESCCC(C)NC(=O)/C=C/CN1CCC(F)(F)C1.[H][H]
InChIInChI=1S/C12H20F2N2O.H2/c1-3-10(2)15-11(17)5-4-7-16-8-6-12(13,14)9-16;/h4-5,10H,3,6-9H2,1-2H3,(H,15,17);1H/b5-4+;
InChIKeyDTYRVVPINZCHGI-FXRZFVDSSA-N
XLogP2.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide
CID 145196932
(E)-N-[(2R)-butan-2-yl]but-2-enamide
CID 55299648
1-(3,3-difluoropyrrolidin-1-yl)butan-2-ol;ethane
CID 171837241
2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde;hydrochloride
CID 115017002
(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one
CID 126624316
2-(3,3-difluoropyrrolidin-1-yl)-N-ethylacetamide
CID 130666924
(E)-4-(4-hydroxy-4-methylpiperidin-1-yl)-N-methylbut-2-enamide
CID 170331875
(E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide
CID 129276169
(E)-N-(3-methylbutan-2-yl)-4-morpholin-4-ylbut-2-enamide
CID 177013069
1-(3,3-difluoropyrrolidin-1-yl)propan-2-one
CID 58245657
N-butan-2-ylhexa-2,4-dienamide
CID 76545623
(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
CID 149361626

Frequently Asked Questions

What is the IUPAC name of (E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen?
The IUPAC name of (E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen (CID 162375538) is (E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen.
What is the SMILES notation for (E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen?
The canonical SMILES for (E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen is CCC(C)NC(=O)/C=C/CN1CCC(F)(F)C1.[H][H].
What is the InChIKey of (E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen?
The InChIKey is DTYRVVPINZCHGI-FXRZFVDSSA-N. The full InChI is InChI=1S/C12H20F2N2O.H2/c1-3-10(2)15-11(17)5-4-7-16-8-6-12(13,14)9-16;/h4-5,10H,3,6-9H2,1-2H3,(H,15,17);1H/b5-4+;.
What are the key properties of (E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen?
(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen has a molecular weight of 248.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen is sourced from PubChem (CID 162375538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).