1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one

C13H21FO2 — CID 102310474

IUPAC1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)C1=CCCC(F)CC1
InChIInChI=1S/C13H21FO2/c1-2-9-16-10-8-13(15)11-4-3-5-12(14)7-6-11/h4,12H,2-3,5-10H2,1H3
InChIKeyXUDIVJSSKSLLNI-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.21
Rot. Bonds6

About 1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one

1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one (PubChem CID 102310474) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one
PubChem CID102310474
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Name1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)C1=CCCC(F)CC1
InChIInChI=1S/C13H21FO2/c1-2-9-16-10-8-13(15)11-4-3-5-12(14)7-6-11/h4,12H,2-3,5-10H2,1H3
InChIKeyXUDIVJSSKSLLNI-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one?
The IUPAC name of 1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one (CID 102310474) is 1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one.
What is the SMILES notation for 1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one?
The canonical SMILES for 1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one is CCCOCCC(=O)C1=CCCC(F)CC1.
What is the InChIKey of 1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one?
The InChIKey is XUDIVJSSKSLLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO2/c1-2-9-16-10-8-13(15)11-4-3-5-12(14)7-6-11/h4,12H,2-3,5-10H2,1H3.
What are the key properties of 1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one?
1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one has a molecular weight of 228.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorocyclohepten-1-yl)-3-propoxypropan-1-one is sourced from PubChem (CID 102310474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).