5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one

C17H31F3N2O — CID 123980313

IUPAC5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
SMILESCCCCCCC(CC)C1NC(=O)N(CC(F)(F)F)CC1CC
InChIInChI=1S/C17H31F3N2O/c1-4-7-8-9-10-13(5-2)15-14(6-3)11-22(16(23)21-15)12-17(18,19)20/h13-15H,4-12H2,1-3H3,(H,21,23)
InChIKeyHQOPSZQNYMEGIA-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.97
Rot. Bonds9

About 5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one

5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one (PubChem CID 123980313) has the molecular formula C17H31F3N2O and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
PubChem CID123980313
Molecular FormulaC17H31F3N2O
Molecular Weight336.44 g/mol
Exact Mass336.24
IUPAC Name5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
SMILESCCCCCCC(CC)C1NC(=O)N(CC(F)(F)F)CC1CC
InChIInChI=1S/C17H31F3N2O/c1-4-7-8-9-10-13(5-2)15-14(6-3)11-22(16(23)21-15)12-17(18,19)20/h13-15H,4-12H2,1-3H3,(H,21,23)
InChIKeyHQOPSZQNYMEGIA-UHFFFAOYSA-N
XLogP4.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoroethyl)-3-methylpiperidine-1-carboxamide
CID 84595795
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-(2-methylcyclopentyl)urea
CID 56826843
1-(Cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 99812812
3-[4-(Difluoromethyl)cyclohexyl]-1,1-dimethylurea
CID 126794515
N,2-dimethyl-3-(trifluoromethyl)piperidine-1-carboxamide
CID 132297135
(3R)-N-methyl-3-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 164640837
N-[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67198553
5-Methyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
CID 67976490
2-[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69466705
2-[1-(4-Fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69466706
2-[(2S)-5,5,5-trifluoro-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 69468021
N-[(2S)-5,5,5-trifluoro-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 69468023

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one (CID 123980313) is 5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one is CCCCCCC(CC)C1NC(=O)N(CC(F)(F)F)CC1CC.
What is the InChIKey of 5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The InChIKey is HQOPSZQNYMEGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N2O/c1-4-7-8-9-10-13(5-2)15-14(6-3)11-22(16(23)21-15)12-17(18,19)20/h13-15H,4-12H2,1-3H3,(H,21,23).
What are the key properties of 5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one has a molecular weight of 336.44 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 123980313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).