1-(4-fluoro-2-iodophenyl)azepan-2-one

C12H13FINO — CID 79765997

IUPAC1-(4-fluoro-2-iodophenyl)azepan-2-one
SMILESO=C1CCCCCN1c1ccc(F)cc1I
InChIInChI=1S/C12H13FINO/c13-9-5-6-11(10(14)8-9)15-7-3-1-2-4-12(15)16/h5-6,8H,1-4,7H2
InChIKeyCRFJJVZBGYCMIG-UHFFFAOYSA-N
MW333.14 g/mol
LogP3.34
Rot. Bonds1

About 1-(4-fluoro-2-iodophenyl)azepan-2-one

1-(4-fluoro-2-iodophenyl)azepan-2-one (PubChem CID 79765997) has the molecular formula C12H13FINO and a molecular weight of 333.14 g/mol. Its IUPAC name is 1-(4-fluoro-2-iodophenyl)azepan-2-one.

Molecular Properties

Compound Name1-(4-fluoro-2-iodophenyl)azepan-2-one
PubChem CID79765997
Molecular FormulaC12H13FINO
Molecular Weight333.14 g/mol
Exact Mass333.00
IUPAC Name1-(4-fluoro-2-iodophenyl)azepan-2-one
SMILESO=C1CCCCCN1c1ccc(F)cc1I
InChIInChI=1S/C12H13FINO/c13-9-5-6-11(10(14)8-9)15-7-3-1-2-4-12(15)16/h5-6,8H,1-4,7H2
InChIKeyCRFJJVZBGYCMIG-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-iodophenyl)azepan-2-one?
The IUPAC name of 1-(4-fluoro-2-iodophenyl)azepan-2-one (CID 79765997) is 1-(4-fluoro-2-iodophenyl)azepan-2-one.
What is the SMILES notation for 1-(4-fluoro-2-iodophenyl)azepan-2-one?
The canonical SMILES for 1-(4-fluoro-2-iodophenyl)azepan-2-one is O=C1CCCCCN1c1ccc(F)cc1I.
What is the InChIKey of 1-(4-fluoro-2-iodophenyl)azepan-2-one?
The InChIKey is CRFJJVZBGYCMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FINO/c13-9-5-6-11(10(14)8-9)15-7-3-1-2-4-12(15)16/h5-6,8H,1-4,7H2.
What are the key properties of 1-(4-fluoro-2-iodophenyl)azepan-2-one?
1-(4-fluoro-2-iodophenyl)azepan-2-one has a molecular weight of 333.14 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-iodophenyl)azepan-2-one is sourced from PubChem (CID 79765997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).