3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane

C11H20F4N2 — CID 114169646

IUPAC3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane
SMILESCCC1(C)CN(CC(F)(F)C(F)F)CCCN1
InChIInChI=1S/C11H20F4N2/c1-3-10(2)7-17(6-4-5-16-10)8-11(14,15)9(12)13/h9,16H,3-8H2,1-2H3
InChIKeyLXXCZDCFFXKNKX-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.35
Rot. Bonds4

About 3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane

3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane (PubChem CID 114169646) has the molecular formula C11H20F4N2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane
PubChem CID114169646
Molecular FormulaC11H20F4N2
Molecular Weight256.29 g/mol
Exact Mass256.16
IUPAC Name3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane
SMILESCCC1(C)CN(CC(F)(F)C(F)F)CCCN1
InChIInChI=1S/C11H20F4N2/c1-3-10(2)7-17(6-4-5-16-10)8-11(14,15)9(12)13/h9,16H,3-8H2,1-2H3
InChIKeyLXXCZDCFFXKNKX-UHFFFAOYSA-N
XLogP2.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane (CID 114169646) is 3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane is CCC1(C)CN(CC(F)(F)C(F)F)CCCN1.
What is the InChIKey of 3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane?
The InChIKey is LXXCZDCFFXKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F4N2/c1-3-10(2)7-17(6-4-5-16-10)8-11(14,15)9(12)13/h9,16H,3-8H2,1-2H3.
What are the key properties of 3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane?
3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane has a molecular weight of 256.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane is sourced from PubChem (CID 114169646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).