(Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one

C17H16FNO2 — CID 10334122

IUPAC(Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccc(F)cc1)N(O)Cc1ccccc1
InChIInChI=1S/C17H16FNO2/c1-13(19(21)12-14-5-3-2-4-6-14)11-17(20)15-7-9-16(18)10-8-15/h2-11,21H,12H2,1H3/b13-11-
InChIKeyJPSKTAJUFHZZII-QBFSEMIESA-N
MW285.32 g/mol
LogP3.80
Rot. Bonds5

About (Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one

(Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one (PubChem CID 10334122) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is (Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one
PubChem CID10334122
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name(Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccc(F)cc1)N(O)Cc1ccccc1
InChIInChI=1S/C17H16FNO2/c1-13(19(21)12-14-5-3-2-4-6-14)11-17(20)15-7-9-16(18)10-8-15/h2-11,21H,12H2,1H3/b13-11-
InChIKeyJPSKTAJUFHZZII-QBFSEMIESA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one?
The IUPAC name of (Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one (CID 10334122) is (Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one?
The canonical SMILES for (Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one is C/C(=C/C(=O)c1ccc(F)cc1)N(O)Cc1ccccc1.
What is the InChIKey of (Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one?
The InChIKey is JPSKTAJUFHZZII-QBFSEMIESA-N. The full InChI is InChI=1S/C17H16FNO2/c1-13(19(21)12-14-5-3-2-4-6-14)11-17(20)15-7-9-16(18)10-8-15/h2-11,21H,12H2,1H3/b13-11-.
What are the key properties of (Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one?
(Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one has a molecular weight of 285.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)but-2-en-1-one is sourced from PubChem (CID 10334122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).