(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride

C29H28Cl2FNO — CID 122422117

About (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride

(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride (PubChem CID 122422117) has the molecular formula C29H28Cl2FNO and a molecular weight of 496.45 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride.

Molecular Properties

• Compound Name: (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride
• PubChem CID: 122422117
• Molecular Formula: C29H28Cl2FNO
• Molecular Weight: 496.45 g/mol
• Exact Mass: 495.15
• IUPAC Name: (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride
• SMILES: CC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C3(F)COC3)cc2)c2ccccc2c1.Cl
• InChI: InChI=1S/C29H27ClFNO.ClH/c1-19(22-7-5-8-26(30)15-22)32-20(2)24-14-23-6-3-4-9-27(23)28(16-24)21-10-12-25(13-11-21)29(31)17-33-18-29;/h3-16,19-20,32H,17-18H2,1-2H3;1H/t19-,20?;/m1./s1
• InChIKey: KDMIJUPKEDLKKG-FVXGQCTOSA-N
• XLogP: 8.19
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.45
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride?

The IUPAC name of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride (CID 122422117) is (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride.

What is the SMILES notation for (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride?

The canonical SMILES for (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride is CC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C3(F)COC3)cc2)c2ccccc2c1.Cl.

What is the InChIKey of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride?

The InChIKey is KDMIJUPKEDLKKG-FVXGQCTOSA-N. The full InChI is InChI=1S/C29H27ClFNO.ClH/c1-19(22-7-5-8-26(30)15-22)32-20(2)24-14-23-6-3-4-9-27(23)28(16-24)21-10-12-25(13-11-21)29(31)17-33-18-29;/h3-16,19-20,32H,17-18H2,1-2H3;1H/t19-,20?;/m1./s1.

What are the key properties of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride?

(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride has a molecular weight of 496.45 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride is sourced from PubChem (CID 122422117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).