6,6-difluoro-1,4-diazepane

C5H10F2N2 — CID 12008325

IUPAC6,6-difluoro-1,4-diazepane
SMILESFC1(F)CNCCNC1
InChIInChI=1S/C5H10F2N2/c6-5(7)3-8-1-2-9-4-5/h8-9H,1-4H2
InChIKeyQETGEMJXBQDLPF-UHFFFAOYSA-N
MW136.14 g/mol
LogP-0.19
Rot. Bonds

About 6,6-difluoro-1,4-diazepane

6,6-difluoro-1,4-diazepane (PubChem CID 12008325) has the molecular formula C5H10F2N2 and a molecular weight of 136.14 g/mol. Its IUPAC name is 6,6-difluoro-1,4-diazepane.

Molecular Properties

Compound Name6,6-difluoro-1,4-diazepane
PubChem CID12008325
Molecular FormulaC5H10F2N2
Molecular Weight136.14 g/mol
Exact Mass136.08
IUPAC Name6,6-difluoro-1,4-diazepane
SMILESFC1(F)CNCCNC1
InChIInChI=1S/C5H10F2N2/c6-5(7)3-8-1-2-9-4-5/h8-9H,1-4H2
InChIKeyQETGEMJXBQDLPF-UHFFFAOYSA-N
XLogP-0.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.14
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-1,4-diazepane?
The IUPAC name of 6,6-difluoro-1,4-diazepane (CID 12008325) is 6,6-difluoro-1,4-diazepane.
What is the SMILES notation for 6,6-difluoro-1,4-diazepane?
The canonical SMILES for 6,6-difluoro-1,4-diazepane is FC1(F)CNCCNC1.
What is the InChIKey of 6,6-difluoro-1,4-diazepane?
The InChIKey is QETGEMJXBQDLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2N2/c6-5(7)3-8-1-2-9-4-5/h8-9H,1-4H2.
What are the key properties of 6,6-difluoro-1,4-diazepane?
6,6-difluoro-1,4-diazepane has a molecular weight of 136.14 g/mol, XLogP of -0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-1,4-diazepane is sourced from PubChem (CID 12008325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).