1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one

C12H12FNO — CID 89158995

IUPAC1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one
SMILES[H]/N=C(\C(=C)C)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C12H12FNO/c1-8(2)12(14)11(15)7-9-4-3-5-10(13)6-9/h3-6,14H,1,7H2,2H3/b14-12+
InChIKeyNYFLYVVBQQSDOL-WYMLVPIESA-N
MW205.23 g/mol
LogP2.53
Rot. Bonds4

About 1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one

1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one (PubChem CID 89158995) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one
PubChem CID89158995
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one
SMILES[H]/N=C(\C(=C)C)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C12H12FNO/c1-8(2)12(14)11(15)7-9-4-3-5-10(13)6-9/h3-6,14H,1,7H2,2H3/b14-12+
InChIKeyNYFLYVVBQQSDOL-WYMLVPIESA-N
XLogP2.53
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one?
The IUPAC name of 1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one (CID 89158995) is 1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one is [H]/N=C(\C(=C)C)C(=O)Cc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one?
The InChIKey is NYFLYVVBQQSDOL-WYMLVPIESA-N. The full InChI is InChI=1S/C12H12FNO/c1-8(2)12(14)11(15)7-9-4-3-5-10(13)6-9/h3-6,14H,1,7H2,2H3/b14-12+.
What are the key properties of 1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one?
1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one has a molecular weight of 205.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-imino-4-methylpent-4-en-2-one is sourced from PubChem (CID 89158995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).