2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid

C16H20F3NO3 — CID 59718894

IUPAC2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(n(CCCC(F)(F)F)c1=O)CCCCCC2
InChIInChI=1S/C16H20F3NO3/c17-16(18,19)8-5-9-20-13-7-4-2-1-3-6-11(13)10-12(14(20)21)15(22)23/h10H,1-9H2,(H,22,23)
InChIKeyANJOALKJTGTHCW-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.55
Rot. Bonds4

About 2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid

2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid (PubChem CID 59718894) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid
PubChem CID59718894
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(n(CCCC(F)(F)F)c1=O)CCCCCC2
InChIInChI=1S/C16H20F3NO3/c17-16(18,19)8-5-9-20-13-7-4-2-1-3-6-11(13)10-12(14(20)21)15(22)23/h10H,1-9H2,(H,22,23)
InChIKeyANJOALKJTGTHCW-UHFFFAOYSA-N
XLogP3.55
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid?
The IUPAC name of 2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid (CID 59718894) is 2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid is O=C(O)c1cc2c(n(CCCC(F)(F)F)c1=O)CCCCCC2.
What is the InChIKey of 2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid?
The InChIKey is ANJOALKJTGTHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c17-16(18,19)8-5-9-20-13-7-4-2-1-3-6-11(13)10-12(14(20)21)15(22)23/h10H,1-9H2,(H,22,23).
What are the key properties of 2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid?
2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 59718894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).