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 |
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| PubChem CID | 142757916 |
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| Molecular Formula | C26H26Cl2F3NO2 |
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| Molecular Weight | 512.40 g/mol |
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| Exact Mass | 511.13 |
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| IUPAC Name | 1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonyl chloride |
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| SMILES | CC1=C(CN2CC(C(=O)Cl)C2)CCc2cc(OCCCc3ccc(Cl)c(C(F)(F)F)c3)ccc21 |
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| 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 |
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| InChIKey | VONLIRGOYVSKMZ-UHFFFAOYSA-N |
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| XLogP | 6.79 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).