5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one

C11H11F3N2O — CID 170464975

IUPAC5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESCNCCC#Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O/c1-15-5-3-2-4-8-6-9(11(12,13)14)10(17)16-7-8/h6-7,15H,3,5H2,1H3,(H,16,17)
InChIKeyHZIOMUGEVMQDSK-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.35
Rot. Bonds2

About 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one

5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 170464975) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID170464975
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESCNCCC#Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O/c1-15-5-3-2-4-8-6-9(11(12,13)14)10(17)16-7-8/h6-7,15H,3,5H2,1H3,(H,16,17)
InChIKeyHZIOMUGEVMQDSK-UHFFFAOYSA-N
XLogP1.35
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
CID 170464899
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187
4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170464812
3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile
CID 170465189
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153
N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
CID 170465158
4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170465425
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one
CID 170465835
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149

Frequently Asked Questions

What is the IUPAC name of 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one (CID 170464975) is 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one is CNCCC#Cc1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is HZIOMUGEVMQDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-15-5-3-2-4-8-6-9(11(12,13)14)10(17)16-7-8/h6-7,15H,3,5H2,1H3,(H,16,17).
What are the key properties of 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 244.22 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 170464975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).