2-[fluoro(oxan-4-yl)methyl]azepane

C12H22FNO — CID 115058360

IUPAC2-[fluoro(oxan-4-yl)methyl]azepane
SMILESFC(C1CCOCC1)C1CCCCCN1
InChIInChI=1S/C12H22FNO/c13-12(10-5-8-15-9-6-10)11-4-2-1-3-7-14-11/h10-12,14H,1-9H2
InChIKeyBQPPUENLXOBWOM-UHFFFAOYSA-N
MW215.31 g/mol
LogP2.28
Rot. Bonds2

About 2-[fluoro(oxan-4-yl)methyl]azepane

2-[fluoro(oxan-4-yl)methyl]azepane (PubChem CID 115058360) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is 2-[fluoro(oxan-4-yl)methyl]azepane.

Molecular Properties

Compound Name2-[fluoro(oxan-4-yl)methyl]azepane
PubChem CID115058360
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC Name2-[fluoro(oxan-4-yl)methyl]azepane
SMILESFC(C1CCOCC1)C1CCCCCN1
InChIInChI=1S/C12H22FNO/c13-12(10-5-8-15-9-6-10)11-4-2-1-3-7-14-11/h10-12,14H,1-9H2
InChIKeyBQPPUENLXOBWOM-UHFFFAOYSA-N
XLogP2.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Oxan-4-yl)azepane
CID 83817283
(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidine
CID 178086418
N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
CID 55139462
N-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
CID 61748693
N-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
CID 61750078
4,4,4-trifluoro-N-methyl-1-(oxan-4-yl)butan-2-amine
CID 62603325
4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine
CID 62604640
N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine
CID 62605539
4,4,4-trifluoro-1-(oxan-3-yl)-N-propylbutan-1-amine
CID 65332155
N-ethyl-4,4,4-trifluoro-1-(oxan-3-yl)butan-1-amine
CID 65332253
4,4,4-trifluoro-N-methyl-1-(oxan-3-yl)butan-1-amine
CID 65332407
N-ethyl-5,5,5-trifluoro-1-(oxan-4-yl)pentan-2-amine
CID 79953767

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro(oxan-4-yl)methyl]azepane?
The IUPAC name of 2-[fluoro(oxan-4-yl)methyl]azepane (CID 115058360) is 2-[fluoro(oxan-4-yl)methyl]azepane.
What is the SMILES notation for 2-[fluoro(oxan-4-yl)methyl]azepane?
The canonical SMILES for 2-[fluoro(oxan-4-yl)methyl]azepane is FC(C1CCOCC1)C1CCCCCN1.
What is the InChIKey of 2-[fluoro(oxan-4-yl)methyl]azepane?
The InChIKey is BQPPUENLXOBWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO/c13-12(10-5-8-15-9-6-10)11-4-2-1-3-7-14-11/h10-12,14H,1-9H2.
What are the key properties of 2-[fluoro(oxan-4-yl)methyl]azepane?
2-[fluoro(oxan-4-yl)methyl]azepane has a molecular weight of 215.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro(oxan-4-yl)methyl]azepane is sourced from PubChem (CID 115058360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).