(Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one

C5H8F2N2O — CID 170238984

IUPAC(Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one
SMILESCC(=O)/C(=C/N)NC(F)F
InChIInChI=1S/C5H8F2N2O/c1-3(10)4(2-8)9-5(6)7/h2,5,9H,8H2,1H3/b4-2-
InChIKeyAJWUGXDRJANFGH-RQOWECAXSA-N
MW150.13 g/mol
LogP0.19
Rot. Bonds3

About (Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one

(Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one (PubChem CID 170238984) has the molecular formula C5H8F2N2O and a molecular weight of 150.13 g/mol. Its IUPAC name is (Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one
PubChem CID170238984
Molecular FormulaC5H8F2N2O
Molecular Weight150.13 g/mol
Exact Mass150.06
IUPAC Name(Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one
SMILESCC(=O)/C(=C/N)NC(F)F
InChIInChI=1S/C5H8F2N2O/c1-3(10)4(2-8)9-5(6)7/h2,5,9H,8H2,1H3/b4-2-
InChIKeyAJWUGXDRJANFGH-RQOWECAXSA-N
XLogP0.19
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide
CID 135052328
3-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]but-3-en-2-one
CID 156092850
1-(1,4-Dihydropyrazin-2-yl)ethanone
CID 53350347
3-amino-5-fluoro-1H-pyridin-4-one
CID 131026970
N-[(E)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide
CID 133633670
3-(Methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
CID 144653049
4-(Dimethylamino)-3-(methylamino)but-3-en-2-one
CID 535693
3-Buten-2-one, 4-(dimethylamino)-3-(methylamino)-
CID 5362980
(E)-4-(dimethylamino)-3-(methylamino)but-3-en-2-one
CID 177484186
3-(Methylamino)pyridin-4-OL
CID 68044645
3-(Ethenylamino)but-3-en-2-one
CID 88651543
(Z)-3,4-bis(methylamino)but-3-en-2-one
CID 89174126

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one?
The IUPAC name of (Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one (CID 170238984) is (Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one.
What is the SMILES notation for (Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one?
The canonical SMILES for (Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one is CC(=O)/C(=C/N)NC(F)F.
What is the InChIKey of (Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one?
The InChIKey is AJWUGXDRJANFGH-RQOWECAXSA-N. The full InChI is InChI=1S/C5H8F2N2O/c1-3(10)4(2-8)9-5(6)7/h2,5,9H,8H2,1H3/b4-2-.
What are the key properties of (Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one?
(Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one has a molecular weight of 150.13 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one is sourced from PubChem (CID 170238984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).