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

C12H23F3N2 — CID 64872020

IUPAC3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCCC1(CC)CN(CC(F)(F)F)C(C)CCN1
InChIInChI=1S/C12H23F3N2/c1-4-11(5-2)8-17(9-12(13,14)15)10(3)6-7-16-11/h10,16H,4-9H2,1-3H3
InChIKeyQGTSCULLWKWPPJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.79
Rot. Bonds3

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

3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 64872020) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID64872020
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC Name3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCCC1(CC)CN(CC(F)(F)F)C(C)CCN1
InChIInChI=1S/C12H23F3N2/c1-4-11(5-2)8-17(9-12(13,14)15)10(3)6-7-16-11/h10,16H,4-9H2,1-3H3
InChIKeyQGTSCULLWKWPPJ-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 64872020) is 3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane is CCC1(CC)CN(CC(F)(F)F)C(C)CCN1.
What is the InChIKey of 3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is QGTSCULLWKWPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2/c1-4-11(5-2)8-17(9-12(13,14)15)10(3)6-7-16-11/h10,16H,4-9H2,1-3H3.
What are the key properties of 3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 252.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 64872020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).