2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one

C13H18F2N2O2 — CID 154642013

IUPAC2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one
SMILESC=C/C=C(\C=C)C1CCC(=O)N1.CC(F)(F)C(N)=O
InChIInChI=1S/C10H13NO.C3H5F2NO/c1-3-5-8(4-2)9-6-7-10(12)11-9;1-3(4,5)2(6)7/h3-5,9H,1-2,6-7H2,(H,11,12);1H3,(H2,6,7)/b8-5+;
InChIKeyQAFFCZUCXBXINE-HAAWTFQLSA-N
MW272.30 g/mol
LogP1.69
Rot. Bonds4

About 2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one

2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one (PubChem CID 154642013) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one
PubChem CID154642013
Molecular FormulaC13H18F2N2O2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one
SMILESC=C/C=C(\C=C)C1CCC(=O)N1.CC(F)(F)C(N)=O
InChIInChI=1S/C10H13NO.C3H5F2NO/c1-3-5-8(4-2)9-6-7-10(12)11-9;1-3(4,5)2(6)7/h3-5,9H,1-2,6-7H2,(H,11,12);1H3,(H2,6,7)/b8-5+;
InChIKeyQAFFCZUCXBXINE-HAAWTFQLSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-3,4-dimethyl-7,7a-dihydro-1H-indol-2-one
CID 68312183
5-(Trifluoromethyl)-1,3,3a,7a-tetrahydroindol-2-one
CID 68402594
5-amino-N-[(2R,3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-3,5-dien-2-yl]pentanamide
CID 89214736
4-(2-Fluorobut-2-enylidene)-5-methyl-3-methylidenepyrrolidin-2-one
CID 91323524
N-(4-methylhepta-4,6-dien-2-yl)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanamide
CID 91413361
2,2,2-trifluoro-N-[(1S,3Z,5Z)-2-methylidene-8-oxocyclodeca-3,5-dien-1-yl]acetamide
CID 122627035
N-[(3Z)-3-ethenylhexa-3,5-dienyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide;2,2,2-trifluoroacetamide
CID 144111471
5-[(2E,4E)-5-chloro-3-(trifluoromethyl)octa-2,4,7-trien-4-yl]-1,3,7,7a-tetrahydroindol-2-one
CID 163478532
(3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide
CID 163952641
5-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-methylpyrrolidin-2-one
CID 164090745
(2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide
CID 164530481
N-[(2E,4Z)-6-fluoro-2-methylhexa-2,4-dienyl]-3-pyrrolidin-2-ylpropanamide
CID 166907253

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one?
The IUPAC name of 2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one (CID 154642013) is 2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one?
The canonical SMILES for 2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one is C=C/C=C(\C=C)C1CCC(=O)N1.CC(F)(F)C(N)=O.
What is the InChIKey of 2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one?
The InChIKey is QAFFCZUCXBXINE-HAAWTFQLSA-N. The full InChI is InChI=1S/C10H13NO.C3H5F2NO/c1-3-5-8(4-2)9-6-7-10(12)11-9;1-3(4,5)2(6)7/h3-5,9H,1-2,6-7H2,(H,11,12);1H3,(H2,6,7)/b8-5+;.
What are the key properties of 2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one?
2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one has a molecular weight of 272.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 154642013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).