(E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one

C7H10F3NO — CID 22228495

IUPAC(E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one
SMILESN/C=C/C(=O)C(CF)(CF)CF
InChIInChI=1S/C7H10F3NO/c8-3-7(4-9,5-10)6(12)1-2-11/h1-2H,3-5,11H2/b2-1+
InChIKeyXUBIRXYEKFHPNW-OWOJBTEDSA-N
MW181.16 g/mol
LogP0.92
Rot. Bonds5

About (E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one

(E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one (PubChem CID 22228495) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is (E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one
PubChem CID22228495
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name(E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one
SMILESN/C=C/C(=O)C(CF)(CF)CF
InChIInChI=1S/C7H10F3NO/c8-3-7(4-9,5-10)6(12)1-2-11/h1-2H,3-5,11H2/b2-1+
InChIKeyXUBIRXYEKFHPNW-OWOJBTEDSA-N
XLogP0.92
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 50.92
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

1-Amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one
CID 73877057
(E)-1-amino-5,5,5-trifluoropent-1-en-3-one
CID 87486048
1-Amino-5,5,5-trifluoropent-1-en-3-one
CID 152778053
(Z)-1-amino-4,4,5,5,5-pentafluoropent-1-en-3-one
CID 156298797
(E)-1-amino-4-methylpent-1-en-3-one
CID 14791157
(Z)-1-amino-4-methylpent-1-en-3-one
CID 23278664
(Z)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-1-en-3-one
CID 177960852
(E)-1-amino-4,4-dimethylpent-1-en-3-one
CID 21718503
(Z)-1-amino-4,4-dimethylpent-1-en-3-one
CID 23278665
1-Amino-4-methylpent-1-en-3-one
CID 72739367
1-Amino-4,4-dimethylpent-1-en-3-one
CID 73828574

Frequently Asked Questions

What is the IUPAC name of (E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one?
The IUPAC name of (E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one (CID 22228495) is (E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one?
The canonical SMILES for (E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one is N/C=C/C(=O)C(CF)(CF)CF.
What is the InChIKey of (E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one?
The InChIKey is XUBIRXYEKFHPNW-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H10F3NO/c8-3-7(4-9,5-10)6(12)1-2-11/h1-2H,3-5,11H2/b2-1+.
What are the key properties of (E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one?
(E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one has a molecular weight of 181.16 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one is sourced from PubChem (CID 22228495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).