4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid

C13H21F3N2O2 — CID 81205454

IUPAC4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid
SMILESCN1CCCC2CN(C(CC(=O)O)C(F)(F)F)CCC21
InChIInChI=1S/C13H21F3N2O2/c1-17-5-2-3-9-8-18(6-4-10(9)17)11(7-12(19)20)13(14,15)16/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyYQVKHPIPWGJJQB-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.81
Rot. Bonds3

About 4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid

4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid (PubChem CID 81205454) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid
PubChem CID81205454
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid
SMILESCN1CCCC2CN(C(CC(=O)O)C(F)(F)F)CCC21
InChIInChI=1S/C13H21F3N2O2/c1-17-5-2-3-9-8-18(6-4-10(9)17)11(7-12(19)20)13(14,15)16/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyYQVKHPIPWGJJQB-UHFFFAOYSA-N
XLogP1.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid (CID 81205454) is 4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid is CN1CCCC2CN(C(CC(=O)O)C(F)(F)F)CCC21.
What is the InChIKey of 4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid?
The InChIKey is YQVKHPIPWGJJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-17-5-2-3-9-8-18(6-4-10(9)17)11(7-12(19)20)13(14,15)16/h9-11H,2-8H2,1H3,(H,19,20).
What are the key properties of 4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid?
4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid has a molecular weight of 294.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid is sourced from PubChem (CID 81205454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).