1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one

C11H12ClFN4O — CID 164843055

IUPAC1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one
SMILESCCCCCC(=O)n1cnc2c(Cl)nc(F)nc21
InChIInChI=1S/C11H12ClFN4O/c1-2-3-4-5-7(18)17-6-14-8-9(12)15-11(13)16-10(8)17/h6H,2-5H2,1H3
InChIKeyQEBWRZWZNRZNGD-UHFFFAOYSA-N
MW270.69 g/mol
LogP2.84
Rot. Bonds4

About 1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one

1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one (PubChem CID 164843055) has the molecular formula C11H12ClFN4O and a molecular weight of 270.69 g/mol. Its IUPAC name is 1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one.

Molecular Properties

Compound Name1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one
PubChem CID164843055
Molecular FormulaC11H12ClFN4O
Molecular Weight270.69 g/mol
Exact Mass270.07
IUPAC Name1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one
SMILESCCCCCC(=O)n1cnc2c(Cl)nc(F)nc21
InChIInChI=1S/C11H12ClFN4O/c1-2-3-4-5-7(18)17-6-14-8-9(12)15-11(13)16-10(8)17/h6H,2-5H2,1H3
InChIKeyQEBWRZWZNRZNGD-UHFFFAOYSA-N
XLogP2.84
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one?
The IUPAC name of 1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one (CID 164843055) is 1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one.
What is the SMILES notation for 1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one?
The canonical SMILES for 1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one is CCCCCC(=O)n1cnc2c(Cl)nc(F)nc21.
What is the InChIKey of 1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one?
The InChIKey is QEBWRZWZNRZNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O/c1-2-3-4-5-7(18)17-6-14-8-9(12)15-11(13)16-10(8)17/h6H,2-5H2,1H3.
What are the key properties of 1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one?
1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one has a molecular weight of 270.69 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-fluoropurin-9-yl)hexan-1-one is sourced from PubChem (CID 164843055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).