8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine

C19H17ClF3N — CID 22767355

IUPAC8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
SMILESFC(F)(F)c1cccc(C2c3ccc(Cl)cc3C3NCCCC32)c1
InChIInChI=1S/C19H17ClF3N/c20-13-6-7-14-16(10-13)18-15(5-2-8-24-18)17(14)11-3-1-4-12(9-11)19(21,22)23/h1,3-4,6-7,9-10,15,17-18,24H,2,5,8H2
InChIKeyKXHLHCNUJXCKLE-UHFFFAOYSA-N
MW351.80 g/mol
LogP5.55
Rot. Bonds1

About 8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine

8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine (PubChem CID 22767355) has the molecular formula C19H17ClF3N and a molecular weight of 351.80 g/mol. Its IUPAC name is 8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine.

Molecular Properties

Compound Name8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
PubChem CID22767355
Molecular FormulaC19H17ClF3N
Molecular Weight351.80 g/mol
Exact Mass351.10
IUPAC Name8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
SMILESFC(F)(F)c1cccc(C2c3ccc(Cl)cc3C3NCCCC32)c1
InChIInChI=1S/C19H17ClF3N/c20-13-6-7-14-16(10-13)18-15(5-2-8-24-18)17(14)11-3-1-4-12(9-11)19(21,22)23/h1,3-4,6-7,9-10,15,17-18,24H,2,5,8H2
InChIKeyKXHLHCNUJXCKLE-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.80
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
The IUPAC name of 8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine (CID 22767355) is 8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine.
What is the SMILES notation for 8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
The canonical SMILES for 8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine is FC(F)(F)c1cccc(C2c3ccc(Cl)cc3C3NCCCC32)c1.
What is the InChIKey of 8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
The InChIKey is KXHLHCNUJXCKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N/c20-13-6-7-14-16(10-13)18-15(5-2-8-24-18)17(14)11-3-1-4-12(9-11)19(21,22)23/h1,3-4,6-7,9-10,15,17-18,24H,2,5,8H2.
What are the key properties of 8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine has a molecular weight of 351.80 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine is sourced from PubChem (CID 22767355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).