4-fluoro-4-(oxan-4-ylmethyl)azepane

C12H22FNO — CID 103983964

IUPAC4-fluoro-4-(oxan-4-ylmethyl)azepane
SMILESFC1(CC2CCOCC2)CCCNCC1
InChIInChI=1S/C12H22FNO/c13-12(4-1-6-14-7-5-12)10-11-2-8-15-9-3-11/h11,14H,1-10H2
InChIKeyBNWCNQVWVOYYTR-UHFFFAOYSA-N
MW215.31 g/mol
LogP2.28
Rot. Bonds2

About 4-fluoro-4-(oxan-4-ylmethyl)azepane

4-fluoro-4-(oxan-4-ylmethyl)azepane (PubChem CID 103983964) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is 4-fluoro-4-(oxan-4-ylmethyl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(oxan-4-ylmethyl)azepane
PubChem CID103983964
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC Name4-fluoro-4-(oxan-4-ylmethyl)azepane
SMILESFC1(CC2CCOCC2)CCCNCC1
InChIInChI=1S/C12H22FNO/c13-12(4-1-6-14-7-5-12)10-11-2-8-15-9-3-11/h11,14H,1-10H2
InChIKeyBNWCNQVWVOYYTR-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(oxan-4-ylmethyl)azepane?
The IUPAC name of 4-fluoro-4-(oxan-4-ylmethyl)azepane (CID 103983964) is 4-fluoro-4-(oxan-4-ylmethyl)azepane.
What is the SMILES notation for 4-fluoro-4-(oxan-4-ylmethyl)azepane?
The canonical SMILES for 4-fluoro-4-(oxan-4-ylmethyl)azepane is FC1(CC2CCOCC2)CCCNCC1.
What is the InChIKey of 4-fluoro-4-(oxan-4-ylmethyl)azepane?
The InChIKey is BNWCNQVWVOYYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO/c13-12(4-1-6-14-7-5-12)10-11-2-8-15-9-3-11/h11,14H,1-10H2.
What are the key properties of 4-fluoro-4-(oxan-4-ylmethyl)azepane?
4-fluoro-4-(oxan-4-ylmethyl)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 4-fluoro-4-(oxan-4-ylmethyl)azepane is sourced from PubChem (CID 103983964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).