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

C8H15F3N2 — CID 172701998

IUPAC1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCN1CCNCCC1CC(F)(F)F
InChIInChI=1S/C8H15F3N2/c1-13-5-4-12-3-2-7(13)6-8(9,10)11/h7,12H,2-6H2,1H3
InChIKeyDBVFUNMFRGTXLY-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.23
Rot. Bonds1

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

1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 172701998) has the molecular formula C8H15F3N2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID172701998
Molecular FormulaC8H15F3N2
Molecular Weight196.22 g/mol
Exact Mass196.12
IUPAC Name1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCN1CCNCCC1CC(F)(F)F
InChIInChI=1S/C8H15F3N2/c1-13-5-4-12-3-2-7(13)6-8(9,10)11/h7,12H,2-6H2,1H3
InChIKeyDBVFUNMFRGTXLY-UHFFFAOYSA-N
XLogP1.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of 1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 172701998) is 1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for 1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for 1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane is CN1CCNCCC1CC(F)(F)F.
What is the InChIKey of 1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is DBVFUNMFRGTXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2/c1-13-5-4-12-3-2-7(13)6-8(9,10)11/h7,12H,2-6H2,1H3.
What are the key properties of 1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 196.22 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 172701998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).