1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane

C8H16F2N2 — CID 89176529

IUPAC1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane
SMILESCCN1CCN(C)CC(F)(F)C1
InChIInChI=1S/C8H16F2N2/c1-3-12-5-4-11(2)6-8(9,10)7-12/h3-7H2,1-2H3
InChIKeyYJTKGRBJFQRFRI-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.89
Rot. Bonds1

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

1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane (PubChem CID 89176529) has the molecular formula C8H16F2N2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane
PubChem CID89176529
Molecular FormulaC8H16F2N2
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane
SMILESCCN1CCN(C)CC(F)(F)C1
InChIInChI=1S/C8H16F2N2/c1-3-12-5-4-11(2)6-8(9,10)7-12/h3-7H2,1-2H3
InChIKeyYJTKGRBJFQRFRI-UHFFFAOYSA-N
XLogP0.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane?
The IUPAC name of 1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane (CID 89176529) is 1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane?
The canonical SMILES for 1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane is CCN1CCN(C)CC(F)(F)C1.
What is the InChIKey of 1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane?
The InChIKey is YJTKGRBJFQRFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2/c1-3-12-5-4-11(2)6-8(9,10)7-12/h3-7H2,1-2H3.
What are the key properties of 1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane?
1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane has a molecular weight of 178.23 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,6-difluoro-4-methyl-1,4-diazepane is sourced from PubChem (CID 89176529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).