5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one

C14H15F3NO2+ — CID 7070334

IUPAC5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one
SMILESCC(=O)C(=C(O)C(F)(F)F)[C@H]1[NH2+]CCc2ccccc21
InChIInChI=1S/C14H14F3NO2/c1-8(19)11(13(20)14(15,16)17)12-10-5-3-2-4-9(10)6-7-18-12/h2-5,12,18,20H,6-7H2,1H3/p+1/t12-/m0/s1
InChIKeyQWROJKNWWMZIRU-LBPRGKRZSA-O
MW286.27 g/mol
LogP1.81
Rot. Bonds2

About 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one

5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one (PubChem CID 7070334) has the molecular formula C14H15F3NO2+ and a molecular weight of 286.27 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one
PubChem CID7070334
Molecular FormulaC14H15F3NO2+
Molecular Weight286.27 g/mol
Exact Mass286.10
IUPAC Name5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one
SMILESCC(=O)C(=C(O)C(F)(F)F)[C@H]1[NH2+]CCc2ccccc21
InChIInChI=1S/C14H14F3NO2/c1-8(19)11(13(20)14(15,16)17)12-10-5-3-2-4-9(10)6-7-18-12/h2-5,12,18,20H,6-7H2,1H3/p+1/t12-/m0/s1
InChIKeyQWROJKNWWMZIRU-LBPRGKRZSA-O
XLogP1.81
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 14511478
3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one
CID 7036582
N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide
CID 6936223
N-[2-[[2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 95227390
1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 18477073
2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione
CID 6924140
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
N-[(1R,2S)-2-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 139750970
3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid
CID 170442750
2-amino-2-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetic acid
CID 83985173
5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
CID 59125395

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one?
The IUPAC name of 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one (CID 7070334) is 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one.
What is the SMILES notation for 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one?
The canonical SMILES for 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one is CC(=O)C(=C(O)C(F)(F)F)[C@H]1[NH2+]CCc2ccccc21.
What is the InChIKey of 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one?
The InChIKey is QWROJKNWWMZIRU-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H14F3NO2/c1-8(19)11(13(20)14(15,16)17)12-10-5-3-2-4-9(10)6-7-18-12/h2-5,12,18,20H,6-7H2,1H3/p+1/t12-/m0/s1.
What are the key properties of 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one?
5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one has a molecular weight of 286.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-hydroxy-3-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pent-3-en-2-one is sourced from PubChem (CID 7070334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).