4-(trifluoromethyl)-1,3-diazinan-2-one

C5H7F3N2O — CID 57031146

IUPAC4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NCCC(C(F)(F)F)N1
InChIInChI=1S/C5H7F3N2O/c6-5(7,8)3-1-2-9-4(11)10-3/h3H,1-2H2,(H2,9,10,11)
InChIKeyFKYZYJWFAVSLOX-UHFFFAOYSA-N
MW168.12 g/mol
LogP0.62
Rot. Bonds

About 4-(trifluoromethyl)-1,3-diazinan-2-one

4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 57031146) has the molecular formula C5H7F3N2O and a molecular weight of 168.12 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID57031146
Molecular FormulaC5H7F3N2O
Molecular Weight168.12 g/mol
Exact Mass168.05
IUPAC Name4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NCCC(C(F)(F)F)N1
InChIInChI=1S/C5H7F3N2O/c6-5(7,8)3-1-2-9-4(11)10-3/h3H,1-2H2,(H2,9,10,11)
InChIKeyFKYZYJWFAVSLOX-UHFFFAOYSA-N
XLogP0.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-(trifluoromethyl)-1,3-diazinan-2-one (CID 57031146) is 4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NCCC(C(F)(F)F)N1.
What is the InChIKey of 4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is FKYZYJWFAVSLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O/c6-5(7,8)3-1-2-9-4(11)10-3/h3H,1-2H2,(H2,9,10,11).
What are the key properties of 4-(trifluoromethyl)-1,3-diazinan-2-one?
4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 168.12 g/mol, XLogP of 0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 57031146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).