(8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine

C12H16F2N2 — CID 163578292

IUPAC(8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine
SMILESC[C@@H]1CC=NC2=C(C1)NCC(C(C)(F)F)=C2
InChIInChI=1S/C12H16F2N2/c1-8-3-4-15-11-6-9(12(2,13)14)7-16-10(11)5-8/h4,6,8,16H,3,5,7H2,1-2H3/t8-/m1/s1
InChIKeyQTKMKZLMEFIPBO-MRVPVSSYSA-N
MW226.27 g/mol
LogP2.88
Rot. Bonds1

About (8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine

(8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine (PubChem CID 163578292) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is (8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine.

Molecular Properties

Compound Name(8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine
PubChem CID163578292
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name(8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine
SMILESC[C@@H]1CC=NC2=C(C1)NCC(C(C)(F)F)=C2
InChIInChI=1S/C12H16F2N2/c1-8-3-4-15-11-6-9(12(2,13)14)7-16-10(11)5-8/h4,6,8,16H,3,5,7H2,1-2H3/t8-/m1/s1
InChIKeyQTKMKZLMEFIPBO-MRVPVSSYSA-N
XLogP2.88
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine?
The IUPAC name of (8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine (CID 163578292) is (8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine.
What is the SMILES notation for (8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine?
The canonical SMILES for (8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine is C[C@@H]1CC=NC2=C(C1)NCC(C(C)(F)F)=C2.
What is the InChIKey of (8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine?
The InChIKey is QTKMKZLMEFIPBO-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-8-3-4-15-11-6-9(12(2,13)14)7-16-10(11)5-8/h4,6,8,16H,3,5,7H2,1-2H3/t8-/m1/s1.
What are the key properties of (8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine?
(8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine has a molecular weight of 226.27 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine is sourced from PubChem (CID 163578292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).