1-acetyl-7-fluoroazepan-2-one

C8H12FNO2 — CID 10511408

IUPAC1-acetyl-7-fluoroazepan-2-one
SMILESCC(=O)N1C(=O)CCCCC1F
InChIInChI=1S/C8H12FNO2/c1-6(11)10-7(9)4-2-3-5-8(10)12/h7H,2-5H2,1H3
InChIKeyMPLLANVFEHCZFH-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.23
Rot. Bonds

About 1-acetyl-7-fluoroazepan-2-one

1-acetyl-7-fluoroazepan-2-one (PubChem CID 10511408) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is 1-acetyl-7-fluoroazepan-2-one.

Molecular Properties

Compound Name1-acetyl-7-fluoroazepan-2-one
PubChem CID10511408
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name1-acetyl-7-fluoroazepan-2-one
SMILESCC(=O)N1C(=O)CCCCC1F
InChIInChI=1S/C8H12FNO2/c1-6(11)10-7(9)4-2-3-5-8(10)12/h7H,2-5H2,1H3
InChIKeyMPLLANVFEHCZFH-UHFFFAOYSA-N
XLogP1.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-7-fluoroazepan-2-one?
The IUPAC name of 1-acetyl-7-fluoroazepan-2-one (CID 10511408) is 1-acetyl-7-fluoroazepan-2-one.
What is the SMILES notation for 1-acetyl-7-fluoroazepan-2-one?
The canonical SMILES for 1-acetyl-7-fluoroazepan-2-one is CC(=O)N1C(=O)CCCCC1F.
What is the InChIKey of 1-acetyl-7-fluoroazepan-2-one?
The InChIKey is MPLLANVFEHCZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-6(11)10-7(9)4-2-3-5-8(10)12/h7H,2-5H2,1H3.
What are the key properties of 1-acetyl-7-fluoroazepan-2-one?
1-acetyl-7-fluoroazepan-2-one has a molecular weight of 173.19 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-7-fluoroazepan-2-one is sourced from PubChem (CID 10511408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).