1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane

C8H16F2N2 — CID 64858810

IUPAC1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane
SMILESCC1CN(CC(F)F)CCCN1
InChIInChI=1S/C8H16F2N2/c1-7-5-12(6-8(9)10)4-2-3-11-7/h7-8,11H,2-6H2,1H3
InChIKeyRTWZOCDIXKUFMT-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.94
Rot. Bonds2

About 1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane

1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane (PubChem CID 64858810) has the molecular formula C8H16F2N2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane
PubChem CID64858810
Molecular FormulaC8H16F2N2
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane
SMILESCC1CN(CC(F)F)CCCN1
InChIInChI=1S/C8H16F2N2/c1-7-5-12(6-8(9)10)4-2-3-11-7/h7-8,11H,2-6H2,1H3
InChIKeyRTWZOCDIXKUFMT-UHFFFAOYSA-N
XLogP0.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane (CID 64858810) is 1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane is CC1CN(CC(F)F)CCCN1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane?
The InChIKey is RTWZOCDIXKUFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2/c1-7-5-12(6-8(9)10)4-2-3-11-7/h7-8,11H,2-6H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane?
1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane has a molecular weight of 178.23 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 64858810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).