1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane

C10H21FN2 — CID 163368052

IUPAC1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane
SMILESCN1CCN(CCF)CC(C)(C)C1
InChIInChI=1S/C10H21FN2/c1-10(2)8-12(3)6-7-13(9-10)5-4-11/h4-9H2,1-3H3
InChIKeyCUNYJQODIYTKSS-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.23
Rot. Bonds2

About 1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane

1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane (PubChem CID 163368052) has the molecular formula C10H21FN2 and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane
PubChem CID163368052
Molecular FormulaC10H21FN2
Molecular Weight188.29 g/mol
Exact Mass188.17
IUPAC Name1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane
SMILESCN1CCN(CCF)CC(C)(C)C1
InChIInChI=1S/C10H21FN2/c1-10(2)8-12(3)6-7-13(9-10)5-4-11/h4-9H2,1-3H3
InChIKeyCUNYJQODIYTKSS-UHFFFAOYSA-N
XLogP1.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane?
The IUPAC name of 1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane (CID 163368052) is 1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane.
What is the SMILES notation for 1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane?
The canonical SMILES for 1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane is CN1CCN(CCF)CC(C)(C)C1.
What is the InChIKey of 1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane?
The InChIKey is CUNYJQODIYTKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21FN2/c1-10(2)8-12(3)6-7-13(9-10)5-4-11/h4-9H2,1-3H3.
What are the key properties of 1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane?
1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane has a molecular weight of 188.29 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-4,6,6-trimethyl-1,4-diazepane is sourced from PubChem (CID 163368052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).