acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride

C24H27ClF3NO2 — CID 139194752

About acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride

acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride (PubChem CID 139194752) has the molecular formula C24H27ClF3NO2 and a molecular weight of 453.93 g/mol. Its IUPAC name is acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride.

Molecular Properties

• Compound Name: acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride
• PubChem CID: 139194752
• Molecular Formula: C24H27ClF3NO2
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.17
• IUPAC Name: acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride
• SMILES: CC(=O)O.C[C@@H]([NH2+]CCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.[Cl-]
• InChI: InChI=1S/C22H22F3N.C2H4O2.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-2(3)4;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H3,(H,3,4);1H/t16-;;/m1../s1
• InChIKey: MFAQYRWXFUAZOE-GGMCWBHBSA-N
• XLogP: 2.21
• TPSA: 53.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride?

The IUPAC name of acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride (CID 139194752) is acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride.

What is the SMILES notation for acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride?

The canonical SMILES for acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride is CC(=O)O.C[C@@H]([NH2+]CCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.[Cl-].

What is the InChIKey of acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride?

The InChIKey is MFAQYRWXFUAZOE-GGMCWBHBSA-N. The full InChI is InChI=1S/C22H22F3N.C2H4O2.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-2(3)4;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H3,(H,3,4);1H/t16-;;/m1../s1.

What are the key properties of acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride?

acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride has a molecular weight of 453.93 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium;chloride is sourced from PubChem (CID 139194752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).