1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane

C12H24F2N2 — CID 64871812

IUPAC1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane
SMILESCCC1(CC)CN(CC(F)F)C(C)CCN1
InChIInChI=1S/C12H24F2N2/c1-4-12(5-2)9-16(8-11(13)14)10(3)6-7-15-12/h10-11,15H,4-9H2,1-3H3
InChIKeyGITQXILBVNLXQK-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.49
Rot. Bonds4

About 1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane

1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane (PubChem CID 64871812) has the molecular formula C12H24F2N2 and a molecular weight of 234.33 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane
PubChem CID64871812
Molecular FormulaC12H24F2N2
Molecular Weight234.33 g/mol
Exact Mass234.19
IUPAC Name1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane
SMILESCCC1(CC)CN(CC(F)F)C(C)CCN1
InChIInChI=1S/C12H24F2N2/c1-4-12(5-2)9-16(8-11(13)14)10(3)6-7-15-12/h10-11,15H,4-9H2,1-3H3
InChIKeyGITQXILBVNLXQK-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.49
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)-3,3-diethyl-7-methyl-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane (CID 64871812) is 1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane is CCC1(CC)CN(CC(F)F)C(C)CCN1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane?
The InChIKey is GITQXILBVNLXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N2/c1-4-12(5-2)9-16(8-11(13)14)10(3)6-7-15-12/h10-11,15H,4-9H2,1-3H3.
What are the key properties of 1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane?
1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane has a molecular weight of 234.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3,3-diethyl-7-methyl-1,4-diazepane is sourced from PubChem (CID 64871812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).