5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one

C16H29F3N2O — CID 123546739

IUPAC5-ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
SMILESCCCCCC(CC)C1C(CN(C(=O)N1)CC(F)(F)F)CC
InChIInChI=1S/C16H29F3N2O/c1-4-7-8-9-12(5-2)14-13(6-3)10-21(15(22)20-14)11-16(17,18)19/h12-14H,4-11H2,1-3H3,(H,20,22)
InChIKeyWFZSUTHEMREQRZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.30
Rot. Bonds8

About 5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one

5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one (PubChem CID 123546739) has the molecular formula C16H29F3N2O and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
PubChem CID123546739
Molecular FormulaC16H29F3N2O
Molecular Weight322.41 g/mol
Exact Mass322.22
IUPAC Name5-ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
SMILESCCCCCC(CC)C1C(CN(C(=O)N1)CC(F)(F)F)CC
InChIInChI=1S/C16H29F3N2O/c1-4-7-8-9-12(5-2)14-13(6-3)10-21(15(22)20-14)11-16(17,18)19/h12-14H,4-11H2,1-3H3,(H,20,22)
InChIKeyWFZSUTHEMREQRZ-UHFFFAOYSA-N
XLogP5.30
TPSA32.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity347

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one (CID 123546739) is 5-ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one is CCCCCC(CC)C1C(CN(C(=O)N1)CC(F)(F)F)CC.
What is the InChIKey of 5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The InChIKey is WFZSUTHEMREQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N2O/c1-4-7-8-9-12(5-2)14-13(6-3)10-21(15(22)20-14)11-16(17,18)19/h12-14H,4-11H2,1-3H3,(H,20,22).
What are the key properties of 5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one has a molecular weight of 322.41 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 123546739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).