7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine

C19H29F3N2O — CID 145451478

IUPAC7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
SMILESCCCC(CC)CCN1CCc2ccc(OCC(F)(F)F)nc2CC1
InChIInChI=1S/C19H29F3N2O/c1-3-5-15(4-2)8-11-24-12-9-16-6-7-18(23-17(16)10-13-24)25-14-19(20,21)22/h6-7,15H,3-5,8-14H2,1-2H3
InChIKeyIHMJGZWJVVJDNR-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.64
Rot. Bonds8

About 7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine

7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine (PubChem CID 145451478) has the molecular formula C19H29F3N2O and a molecular weight of 358.45 g/mol. Its IUPAC name is 7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine.

Molecular Properties

Compound Name7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
PubChem CID145451478
Molecular FormulaC19H29F3N2O
Molecular Weight358.45 g/mol
Exact Mass358.22
IUPAC Name7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
SMILESCCCC(CC)CCN1CCc2ccc(OCC(F)(F)F)nc2CC1
InChIInChI=1S/C19H29F3N2O/c1-3-5-15(4-2)8-11-24-12-9-16-6-7-18(23-17(16)10-13-24)25-14-19(20,21)22/h6-7,15H,3-5,8-14H2,1-2H3
InChIKeyIHMJGZWJVVJDNR-UHFFFAOYSA-N
XLogP4.64
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The IUPAC name of 7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine (CID 145451478) is 7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine.
What is the SMILES notation for 7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The canonical SMILES for 7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine is CCCC(CC)CCN1CCc2ccc(OCC(F)(F)F)nc2CC1.
What is the InChIKey of 7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The InChIKey is IHMJGZWJVVJDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O/c1-3-5-15(4-2)8-11-24-12-9-16-6-7-18(23-17(16)10-13-24)25-14-19(20,21)22/h6-7,15H,3-5,8-14H2,1-2H3.
What are the key properties of 7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine has a molecular weight of 358.45 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine is sourced from PubChem (CID 145451478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).