2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one

C17H23F3N2O2 — CID 174535538

IUPAC2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one
SMILESCCN1C(=O)CCCN1CCC(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O2/c1-2-22-16(24)7-4-9-21(22)10-8-15(23)12-13-5-3-6-14(11-13)17(18,19)20/h3,5-6,11,15,23H,2,4,7-10,12H2,1H3
InChIKeyHNJKJEPCBDTSLO-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.86
Rot. Bonds6

About 2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one

2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one (PubChem CID 174535538) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one.

Molecular Properties

Compound Name2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one
PubChem CID174535538
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one
SMILESCCN1C(=O)CCCN1CCC(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O2/c1-2-22-16(24)7-4-9-21(22)10-8-15(23)12-13-5-3-6-14(11-13)17(18,19)20/h3,5-6,11,15,23H,2,4,7-10,12H2,1H3
InChIKeyHNJKJEPCBDTSLO-UHFFFAOYSA-N
XLogP2.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(trifluoromethyl)phenyl]heptan-2-ol
CID 65149247
1-[3-(trifluoromethyl)phenyl]octan-2-ol
CID 65149077
(2R)-1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 58689696
3-methyl-1-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 65149566
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
1-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 62607876
1-[3-(trifluoromethyl)phenyl]hexan-3-ol
CID 55134975
4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 103147587
2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-ol
CID 66058572
ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate
CID 68904903
1-[4-(3-ethylphenyl)-3-methylbutyl]pyrrolidin-2-one
CID 146604531
1-[3-(trifluoromethyl)phenyl]heptan-4-ol
CID 64513695

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one?
The IUPAC name of 2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one (CID 174535538) is 2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one.
What is the SMILES notation for 2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one?
The canonical SMILES for 2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one is CCN1C(=O)CCCN1CCC(O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one?
The InChIKey is HNJKJEPCBDTSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-2-22-16(24)7-4-9-21(22)10-8-15(23)12-13-5-3-6-14(11-13)17(18,19)20/h3,5-6,11,15,23H,2,4,7-10,12H2,1H3.
What are the key properties of 2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one?
2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one has a molecular weight of 344.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one is sourced from PubChem (CID 174535538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).