3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one

C12H21F2NO3 — CID 107406725

IUPAC3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
SMILESCC1(O)CCCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C12H21F2NO3/c1-12(17)4-2-6-15(7-5-12)11(16)3-8-18-9-10(13)14/h10,17H,2-9H2,1H3
InChIKeyPIFPWZYHHMYSSO-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.42
Rot. Bonds5

About 3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one

3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one (PubChem CID 107406725) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
PubChem CID107406725
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Name3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
SMILESCC1(O)CCCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C12H21F2NO3/c1-12(17)4-2-6-15(7-5-12)11(16)3-8-18-9-10(13)14/h10,17H,2-9H2,1H3
InChIKeyPIFPWZYHHMYSSO-UHFFFAOYSA-N
XLogP1.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one (CID 107406725) is 3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one is CC1(O)CCCN(C(=O)CCOCC(F)F)CC1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The InChIKey is PIFPWZYHHMYSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-12(17)4-2-6-15(7-5-12)11(16)3-8-18-9-10(13)14/h10,17H,2-9H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one has a molecular weight of 265.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one is sourced from PubChem (CID 107406725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).