3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane

C8H16F2N2 — CID 167224834

IUPAC3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane
SMILESCN1CCCNC(C(C)(F)F)C1
InChIInChI=1S/C8H16F2N2/c1-8(9,10)7-6-12(2)5-3-4-11-7/h7,11H,3-6H2,1-2H3
InChIKeyCPQAXZJJNWERSN-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.94
Rot. Bonds1

About 3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane

3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane (PubChem CID 167224834) has the molecular formula C8H16F2N2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane
PubChem CID167224834
Molecular FormulaC8H16F2N2
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane
SMILESCN1CCCNC(C(C)(F)F)C1
InChIInChI=1S/C8H16F2N2/c1-8(9,10)7-6-12(2)5-3-4-11-7/h7,11H,3-6H2,1-2H3
InChIKeyCPQAXZJJNWERSN-UHFFFAOYSA-N
XLogP0.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane?
The IUPAC name of 3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane (CID 167224834) is 3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane is CN1CCCNC(C(C)(F)F)C1.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane?
The InChIKey is CPQAXZJJNWERSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2/c1-8(9,10)7-6-12(2)5-3-4-11-7/h7,11H,3-6H2,1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane?
3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane has a molecular weight of 178.23 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-methyl-1,4-diazepane is sourced from PubChem (CID 167224834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).