7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine

C18H27F3N2O — CID 170408619

IUPAC7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILESCC(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F
InChIInChI=1S/C18H27F3N2O/c1-14(10-12-24-13-18(19,20)21)5-2-3-7-16-9-8-15-6-4-11-22-17(15)23-16/h8-9,14H,2-7,10-13H2,1H3,(H,22,23)
InChIKeyXPXACXBXNLRJCO-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.76
Rot. Bonds9

About 7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine

7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 170408619) has the molecular formula C18H27F3N2O and a molecular weight of 344.42 g/mol. Its IUPAC name is 7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

Compound Name7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
PubChem CID170408619
Molecular FormulaC18H27F3N2O
Molecular Weight344.42 g/mol
Exact Mass344.21
IUPAC Name7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILESCC(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F
InChIInChI=1S/C18H27F3N2O/c1-14(10-12-24-13-18(19,20)21)5-2-3-7-16-9-8-15-6-4-11-22-17(15)23-16/h8-9,14H,2-7,10-13H2,1H3,(H,22,23)
InChIKeyXPXACXBXNLRJCO-UHFFFAOYSA-N
XLogP4.76
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine?
The IUPAC name of 7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 170408619) is 7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine.
What is the SMILES notation for 7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine?
The canonical SMILES for 7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine is CC(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F.
What is the InChIKey of 7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine?
The InChIKey is XPXACXBXNLRJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O/c1-14(10-12-24-13-18(19,20)21)5-2-3-7-16-9-8-15-6-4-11-22-17(15)23-16/h8-9,14H,2-7,10-13H2,1H3,(H,22,23).
What are the key properties of 7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine?
7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 344.42 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-methyl-7-(2,2,2-trifluoroethoxy)heptyl]-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 170408619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).