3,3-difluoroazepane-4,4-diol

C6H11F2NO2 — CID 118248153

IUPAC3,3-difluoroazepane-4,4-diol
SMILESOC1(O)CCCNCC1(F)F
InChIInChI=1S/C6H11F2NO2/c7-5(8)4-9-3-1-2-6(5,10)11/h9-11H,1-4H2
InChIKeyUMRLNMFVBSTMGN-UHFFFAOYSA-N
MW167.15 g/mol
LogP-0.31
Rot. Bonds

About 3,3-difluoroazepane-4,4-diol

3,3-difluoroazepane-4,4-diol (PubChem CID 118248153) has the molecular formula C6H11F2NO2 and a molecular weight of 167.15 g/mol. Its IUPAC name is 3,3-difluoroazepane-4,4-diol.

Molecular Properties

Compound Name3,3-difluoroazepane-4,4-diol
PubChem CID118248153
Molecular FormulaC6H11F2NO2
Molecular Weight167.15 g/mol
Exact Mass167.08
IUPAC Name3,3-difluoroazepane-4,4-diol
SMILESOC1(O)CCCNCC1(F)F
InChIInChI=1S/C6H11F2NO2/c7-5(8)4-9-3-1-2-6(5,10)11/h9-11H,1-4H2
InChIKeyUMRLNMFVBSTMGN-UHFFFAOYSA-N
XLogP-0.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.15
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroazepane-4,4-diol?
The IUPAC name of 3,3-difluoroazepane-4,4-diol (CID 118248153) is 3,3-difluoroazepane-4,4-diol.
What is the SMILES notation for 3,3-difluoroazepane-4,4-diol?
The canonical SMILES for 3,3-difluoroazepane-4,4-diol is OC1(O)CCCNCC1(F)F.
What is the InChIKey of 3,3-difluoroazepane-4,4-diol?
The InChIKey is UMRLNMFVBSTMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2/c7-5(8)4-9-3-1-2-6(5,10)11/h9-11H,1-4H2.
What are the key properties of 3,3-difluoroazepane-4,4-diol?
3,3-difluoroazepane-4,4-diol has a molecular weight of 167.15 g/mol, XLogP of -0.31, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroazepane-4,4-diol is sourced from PubChem (CID 118248153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).