5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one

C14H18FNO — CID 90701796

IUPAC5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one
SMILESCC(=O)CC(Cc1ccccc1F)N=C(C)C
InChIInChI=1S/C14H18FNO/c1-10(2)16-13(8-11(3)17)9-12-6-4-5-7-14(12)15/h4-7,13H,8-9H2,1-3H3
InChIKeyUWMKNJVQJXOXFE-UHFFFAOYSA-N
MW235.30 g/mol
LogP3.20
Rot. Bonds5

About 5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one

5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one (PubChem CID 90701796) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one
PubChem CID90701796
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one
SMILESCC(=O)CC(Cc1ccccc1F)N=C(C)C
InChIInChI=1S/C14H18FNO/c1-10(2)16-13(8-11(3)17)9-12-6-4-5-7-14(12)15/h4-7,13H,8-9H2,1-3H3
InChIKeyUWMKNJVQJXOXFE-UHFFFAOYSA-N
XLogP3.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
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 5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one?
The IUPAC name of 5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one (CID 90701796) is 5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one.
What is the SMILES notation for 5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one?
The canonical SMILES for 5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one is CC(=O)CC(Cc1ccccc1F)N=C(C)C.
What is the InChIKey of 5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one?
The InChIKey is UWMKNJVQJXOXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-10(2)16-13(8-11(3)17)9-12-6-4-5-7-14(12)15/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one?
5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one has a molecular weight of 235.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-(propan-2-ylideneamino)pentan-2-one is sourced from PubChem (CID 90701796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).