8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine

C18H20ClF2N3 — CID 143097682

IUPAC8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine
SMILESFC(F)(CNc1c(Cl)ccc2c1CCCNCC2)c1ccccn1
InChIInChI=1S/C18H20ClF2N3/c19-15-7-6-13-8-11-22-9-3-4-14(13)17(15)24-12-18(20,21)16-5-1-2-10-23-16/h1-2,5-7,10,22,24H,3-4,8-9,11-12H2
InChIKeyQCYBDKQWUCUUGP-UHFFFAOYSA-N
MW351.83 g/mol
LogP4.02
Rot. Bonds4

About 8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine

8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine (PubChem CID 143097682) has the molecular formula C18H20ClF2N3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine.

Molecular Properties

Compound Name8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine
PubChem CID143097682
Molecular FormulaC18H20ClF2N3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine
SMILESFC(F)(CNc1c(Cl)ccc2c1CCCNCC2)c1ccccn1
InChIInChI=1S/C18H20ClF2N3/c19-15-7-6-13-8-11-22-9-3-4-14(13)17(15)24-12-18(20,21)16-5-1-2-10-23-16/h1-2,5-7,10,22,24H,3-4,8-9,11-12H2
InChIKeyQCYBDKQWUCUUGP-UHFFFAOYSA-N
XLogP4.02
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine?
The IUPAC name of 8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine (CID 143097682) is 8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine.
What is the SMILES notation for 8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine?
The canonical SMILES for 8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine is FC(F)(CNc1c(Cl)ccc2c1CCCNCC2)c1ccccn1.
What is the InChIKey of 8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine?
The InChIKey is QCYBDKQWUCUUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3/c19-15-7-6-13-8-11-22-9-3-4-14(13)17(15)24-12-18(20,21)16-5-1-2-10-23-16/h1-2,5-7,10,22,24H,3-4,8-9,11-12H2.
What are the key properties of 8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine?
8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine has a molecular weight of 351.83 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine is sourced from PubChem (CID 143097682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).