3-amino-4,4-difluoro-1-phenylbut-2-en-1-one

C10H9F2NO — CID 3994183

IUPAC3-amino-4,4-difluoro-1-phenylbut-2-en-1-one
SMILESNC(=CC(=O)c1ccccc1)C(F)F
InChIInChI=1S/C10H9F2NO/c11-10(12)8(13)6-9(14)7-4-2-1-3-5-7/h1-6,10H,13H2
InChIKeyXSYDPJNELYETQI-UHFFFAOYSA-N
MW197.18 g/mol
LogP1.98
Rot. Bonds3

About 3-amino-4,4-difluoro-1-phenylbut-2-en-1-one

3-amino-4,4-difluoro-1-phenylbut-2-en-1-one (PubChem CID 3994183) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 3-amino-4,4-difluoro-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name3-amino-4,4-difluoro-1-phenylbut-2-en-1-one
PubChem CID3994183
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name3-amino-4,4-difluoro-1-phenylbut-2-en-1-one
SMILESNC(=CC(=O)c1ccccc1)C(F)F
InChIInChI=1S/C10H9F2NO/c11-10(12)8(13)6-9(14)7-4-2-1-3-5-7/h1-6,10H,13H2
InChIKeyXSYDPJNELYETQI-UHFFFAOYSA-N
XLogP1.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 51.98
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

2,2,2-Trifluoroacetophenone
CID 9905
2,2-Difluoroacetophenone
CID 273286
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutan-1-one
CID 238424
(E)-1-(2,6-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 5713838
2,2,3,3,3-Pentafluoro-1-phenylpropan-1-one
CID 238418
2,2-Difluoro-1-phenylpropan-1-one
CID 10931851
1-(2,4-Difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 5714027
4,4-Difluoro-1-phenylbutane-1,3-dione
CID 2774205
3,3,3-Trifluoro-1-phenylpropan-1-one
CID 9834155
4,4,4-Trifluoro-1-(4-fluorophenyl)butan-1-one
CID 64564882
(2E)-4,4,4-trifluoro-3-[(2-hydroxyethyl)amino]-1-phenylbut-2-en-1-one
CID 5389158
(Z)-3-Amino-1-(4-chlorophenyl)-4,4,4-trifluoro-2-butene-1-one
CID 6186862

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-difluoro-1-phenylbut-2-en-1-one?
The IUPAC name of 3-amino-4,4-difluoro-1-phenylbut-2-en-1-one (CID 3994183) is 3-amino-4,4-difluoro-1-phenylbut-2-en-1-one.
What is the SMILES notation for 3-amino-4,4-difluoro-1-phenylbut-2-en-1-one?
The canonical SMILES for 3-amino-4,4-difluoro-1-phenylbut-2-en-1-one is NC(=CC(=O)c1ccccc1)C(F)F.
What is the InChIKey of 3-amino-4,4-difluoro-1-phenylbut-2-en-1-one?
The InChIKey is XSYDPJNELYETQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO/c11-10(12)8(13)6-9(14)7-4-2-1-3-5-7/h1-6,10H,13H2.
What are the key properties of 3-amino-4,4-difluoro-1-phenylbut-2-en-1-one?
3-amino-4,4-difluoro-1-phenylbut-2-en-1-one has a molecular weight of 197.18 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-difluoro-1-phenylbut-2-en-1-one is sourced from PubChem (CID 3994183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).