1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one

C12H13F3N2O — CID 12678600

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)10-4-1-3-9(7-10)8-17-6-2-5-16-11(17)18/h1,3-4,7H,2,5-6,8H2,(H,16,18)
InChIKeyFGZBEJAZYHUDBZ-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.62
Rot. Bonds2

About 1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one

1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one (PubChem CID 12678600) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
PubChem CID12678600
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)10-4-1-3-9(7-10)8-17-6-2-5-16-11(17)18/h1,3-4,7H,2,5-6,8H2,(H,16,18)
InChIKeyFGZBEJAZYHUDBZ-UHFFFAOYSA-N
XLogP2.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65362122
1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-diazinan-2-one
CID 134794309
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64884561
1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
CID 102246471
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
5-pyrrolidin-3-yl-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 115065111
4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-pyrrol-2-one
CID 174649113
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673811

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one (CID 12678600) is 1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one is O=C1NCCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one?
The InChIKey is FGZBEJAZYHUDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-12(14,15)10-4-1-3-9(7-10)8-17-6-2-5-16-11(17)18/h1,3-4,7H,2,5-6,8H2,(H,16,18).
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one?
1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one has a molecular weight of 258.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 12678600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).