1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride

C26H26Cl2F3NO2 — CID 142757916

About 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride

1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride (PubChem CID 142757916) has the molecular formula C26H26Cl2F3NO2 and a molecular weight of 512.40 g/mol. Its IUPAC name is 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride.

Molecular Properties

• Compound Name: 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride
• PubChem CID: 142757916
• Molecular Formula: C26H26Cl2F3NO2
• Molecular Weight: 512.40 g/mol
• Exact Mass: 511.13
• IUPAC Name: 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride
• SMILES: CC1=C(CN2CC(C(=O)Cl)C2)CCc2cc(OCCCc3ccc(Cl)c(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C26H26Cl2F3NO2/c1-16-19(13-32-14-20(15-32)25(28)33)6-5-18-12-21(7-8-22(16)18)34-10-2-3-17-4-9-24(27)23(11-17)26(29,30)31/h4,7-9,11-12,20H,2-3,5-6,10,13-15H2,1H3
• InChIKey: VONLIRGOYVSKMZ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride?

The IUPAC name of 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride (CID 142757916) is 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride.

What is the SMILES notation for 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride?

The canonical SMILES for 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride is CC1=C(CN2CC(C(=O)Cl)C2)CCc2cc(OCCCc3ccc(Cl)c(C(F)(F)F)c3)ccc21.

What is the InChIKey of 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride?

The InChIKey is VONLIRGOYVSKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3NO2/c1-16-19(13-32-14-20(15-32)25(28)33)6-5-18-12-21(7-8-22(16)18)34-10-2-3-17-4-9-24(27)23(11-17)26(29,30)31/h4,7-9,11-12,20H,2-3,5-6,10,13-15H2,1H3.

What are the key properties of 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride?

1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride has a molecular weight of 512.40 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride is sourced from PubChem (CID 142757916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).