2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C8H13F3N2O — CID 17164431

IUPAC2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O/c1-12-3-2-4-13(6-5-12)7(14)8(9,10)11/h2-6H2,1H3
InChIKeySJIBHMFBIIJELJ-UHFFFAOYSA-N
MW210.20 g/mol
LogP0.71
Rot. Bonds

About 2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 17164431) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID17164431
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O/c1-12-3-2-4-13(6-5-12)7(14)8(9,10)11/h2-6H2,1H3
InChIKeySJIBHMFBIIJELJ-UHFFFAOYSA-N
XLogP0.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 17164431) is 2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is SJIBHMFBIIJELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-12-3-2-4-13(6-5-12)7(14)8(9,10)11/h2-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 210.20 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 17164431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).