2-(fluoromethyl)-1,4-oxazepane

C6H12FNO — CID 105427730

IUPAC2-(fluoromethyl)-1,4-oxazepane
SMILESFCC1CNCCCO1
InChIInChI=1S/C6H12FNO/c7-4-6-5-8-2-1-3-9-6/h6,8H,1-5H2
InChIKeyPZHXKIHZYRBWAP-UHFFFAOYSA-N
MW133.17 g/mol
LogP0.33
Rot. Bonds1

About 2-(fluoromethyl)-1,4-oxazepane

2-(fluoromethyl)-1,4-oxazepane (PubChem CID 105427730) has the molecular formula C6H12FNO and a molecular weight of 133.17 g/mol. Its IUPAC name is 2-(fluoromethyl)-1,4-oxazepane.

Molecular Properties

Compound Name2-(fluoromethyl)-1,4-oxazepane
PubChem CID105427730
Molecular FormulaC6H12FNO
Molecular Weight133.17 g/mol
Exact Mass133.09
IUPAC Name2-(fluoromethyl)-1,4-oxazepane
SMILESFCC1CNCCCO1
InChIInChI=1S/C6H12FNO/c7-4-6-5-8-2-1-3-9-6/h6,8H,1-5H2
InChIKeyPZHXKIHZYRBWAP-UHFFFAOYSA-N
XLogP0.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-1,4-oxazepane?
The IUPAC name of 2-(fluoromethyl)-1,4-oxazepane (CID 105427730) is 2-(fluoromethyl)-1,4-oxazepane.
What is the SMILES notation for 2-(fluoromethyl)-1,4-oxazepane?
The canonical SMILES for 2-(fluoromethyl)-1,4-oxazepane is FCC1CNCCCO1.
What is the InChIKey of 2-(fluoromethyl)-1,4-oxazepane?
The InChIKey is PZHXKIHZYRBWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO/c7-4-6-5-8-2-1-3-9-6/h6,8H,1-5H2.
What are the key properties of 2-(fluoromethyl)-1,4-oxazepane?
2-(fluoromethyl)-1,4-oxazepane has a molecular weight of 133.17 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-1,4-oxazepane is sourced from PubChem (CID 105427730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).