4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid

C8H13F3N2O3 — CID 68802638

IUPAC4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid
SMILESCN1CCNCCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.C2HF3O2/c1-8-5-4-7-3-2-6(8)9;3-2(4,5)1(6)7/h7H,2-5H2,1H3;(H,6,7)
InChIKeyLPINHYODGSAAJN-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.07
Rot. Bonds

About 4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid

4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 68802638) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid
PubChem CID68802638
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid
SMILESCN1CCNCCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.C2HF3O2/c1-8-5-4-7-3-2-6(8)9;3-2(4,5)1(6)7/h7H,2-5H2,1H3;(H,6,7)
InChIKeyLPINHYODGSAAJN-UHFFFAOYSA-N
XLogP0.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid (CID 68802638) is 4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid is CN1CCNCCC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is LPINHYODGSAAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.C2HF3O2/c1-8-5-4-7-3-2-6(8)9;3-2(4,5)1(6)7/h7H,2-5H2,1H3;(H,6,7).
What are the key properties of 4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid?
4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 242.20 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-diazepan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68802638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).