7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine

C21H31F3N2 — CID 155347183

IUPAC7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
SMILESFCC(F)(F)CCc1ccc2c(n1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C21H31F3N2/c22-16-21(23,24)12-8-19-7-6-18-10-14-26(15-11-20(18)25-19)13-9-17-4-2-1-3-5-17/h6-7,17H,1-5,8-16H2
InChIKeyQIFFLJMHWZIAPF-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.99
Rot. Bonds7

About 7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine

7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine (PubChem CID 155347183) has the molecular formula C21H31F3N2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine.

Molecular Properties

Compound Name7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
PubChem CID155347183
Molecular FormulaC21H31F3N2
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
SMILESFCC(F)(F)CCc1ccc2c(n1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C21H31F3N2/c22-16-21(23,24)12-8-19-7-6-18-10-14-26(15-11-20(18)25-19)13-9-17-4-2-1-3-5-17/h6-7,17H,1-5,8-16H2
InChIKeyQIFFLJMHWZIAPF-UHFFFAOYSA-N
XLogP4.99
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The IUPAC name of 7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine (CID 155347183) is 7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine.
What is the SMILES notation for 7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The canonical SMILES for 7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine is FCC(F)(F)CCc1ccc2c(n1)CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The InChIKey is QIFFLJMHWZIAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2/c22-16-21(23,24)12-8-19-7-6-18-10-14-26(15-11-20(18)25-19)13-9-17-4-2-1-3-5-17/h6-7,17H,1-5,8-16H2.
What are the key properties of 7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine has a molecular weight of 368.49 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine is sourced from PubChem (CID 155347183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).