2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one

C14H21F2N3O — CID 166932237

IUPAC2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one
SMILESC=C(NC(C)C(=O)N1CCC(F)(F)C1)C(/C=C\N)=C/C
InChIInChI=1S/C14H21F2N3O/c1-4-12(5-7-17)10(2)18-11(3)13(20)19-8-6-14(15,16)9-19/h4-5,7,11,18H,2,6,8-9,17H2,1,3H3/b7-5-,12-4+
InChIKeySEJJNQZOPALTFJ-NIZDWENVSA-N
MW285.34 g/mol
LogP1.76
Rot. Bonds5

About 2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one

2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one (PubChem CID 166932237) has the molecular formula C14H21F2N3O and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one
PubChem CID166932237
Molecular FormulaC14H21F2N3O
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one
SMILESC=C(NC(C)C(=O)N1CCC(F)(F)C1)C(/C=C\N)=C/C
InChIInChI=1S/C14H21F2N3O/c1-4-12(5-7-17)10(2)18-11(3)13(20)19-8-6-14(15,16)9-19/h4-5,7,11,18H,2,6,8-9,17H2,1,3H3/b7-5-,12-4+
InChIKeySEJJNQZOPALTFJ-NIZDWENVSA-N
XLogP1.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-[[(2R)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1H-pyridine-4-carboxamide
CID 164636667
2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide
CID 129083923
N-(2-amino-4,4,4-trifluorobutyl)-2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methylbutanamide
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N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide
CID 139506440
ethane;1-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]imidazolidin-4-one
CID 142841614
5-methyl-1-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]imidazolidin-4-one
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N-methyl-2-[methyl-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]propanamide
CID 143088403
5-methyl-1-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazolidin-4-one
CID 143088408
1-[(2R)-2-methylpyrrolidin-1-yl]-2-[[2-methyl-1-[[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]amino]propan-2-yl]amino]ethanone
CID 143115647
3-(2,2-Difluoropropylamino)-4-methyl-1-propan-2-ylpyridin-2-one
CID 159723529
1-[(2S)-2-methylpyrrolidin-1-yl]-2-[[(4E)-6,6,6-trifluoro-5-methylhexa-1,4-dien-2-yl]amino]ethanone
CID 169850646
2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enylpropanamide
CID 119038206

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one (CID 166932237) is 2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one is C=C(NC(C)C(=O)N1CCC(F)(F)C1)C(/C=C\N)=C/C.
What is the InChIKey of 2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one?
The InChIKey is SEJJNQZOPALTFJ-NIZDWENVSA-N. The full InChI is InChI=1S/C14H21F2N3O/c1-4-12(5-7-17)10(2)18-11(3)13(20)19-8-6-14(15,16)9-19/h4-5,7,11,18H,2,6,8-9,17H2,1,3H3/b7-5-,12-4+.
What are the key properties of 2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one?
2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one has a molecular weight of 285.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-[(Z)-2-aminoethenyl]penta-1,3-dien-2-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 166932237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).