4-(3-fluorophenyl)-4-iminobutan-2-one

C10H10FNO — CID 91582893

IUPAC4-(3-fluorophenyl)-4-iminobutan-2-one
SMILES[H]/N=C(\CC(C)=O)c1cccc(F)c1
InChIInChI=1S/C10H10FNO/c1-7(13)5-10(12)8-3-2-4-9(11)6-8/h2-4,6,12H,5H2,1H3/b12-10+
InChIKeyNAVLOUKJVUKYNV-ZRDIBKRKSA-N
MW179.19 g/mol
LogP2.17
Rot. Bonds3

About 4-(3-fluorophenyl)-4-iminobutan-2-one

4-(3-fluorophenyl)-4-iminobutan-2-one (PubChem CID 91582893) has the molecular formula C10H10FNO and a molecular weight of 179.19 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-4-iminobutan-2-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-4-iminobutan-2-one
PubChem CID91582893
Molecular FormulaC10H10FNO
Molecular Weight179.19 g/mol
Exact Mass179.07
IUPAC Name4-(3-fluorophenyl)-4-iminobutan-2-one
SMILES[H]/N=C(\CC(C)=O)c1cccc(F)c1
InChIInChI=1S/C10H10FNO/c1-7(13)5-10(12)8-3-2-4-9(11)6-8/h2-4,6,12H,5H2,1H3/b12-10+
InChIKeyNAVLOUKJVUKYNV-ZRDIBKRKSA-N
XLogP2.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-4-iminobutan-2-one?
The IUPAC name of 4-(3-fluorophenyl)-4-iminobutan-2-one (CID 91582893) is 4-(3-fluorophenyl)-4-iminobutan-2-one.
What is the SMILES notation for 4-(3-fluorophenyl)-4-iminobutan-2-one?
The canonical SMILES for 4-(3-fluorophenyl)-4-iminobutan-2-one is [H]/N=C(\CC(C)=O)c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-4-iminobutan-2-one?
The InChIKey is NAVLOUKJVUKYNV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H10FNO/c1-7(13)5-10(12)8-3-2-4-9(11)6-8/h2-4,6,12H,5H2,1H3/b12-10+.
What are the key properties of 4-(3-fluorophenyl)-4-iminobutan-2-one?
4-(3-fluorophenyl)-4-iminobutan-2-one has a molecular weight of 179.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-4-iminobutan-2-one is sourced from PubChem (CID 91582893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).