1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid

C21H21ClF3NO2 — CID 58374522

About 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58374522) has the molecular formula C21H21ClF3NO2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 58374522
• Molecular Formula: C21H21ClF3NO2
• Molecular Weight: 411.85 g/mol
• Exact Mass: 411.12
• IUPAC Name: 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: Cc1cc([C@H](Cc2cccc(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C21H21ClF3NO2/c1-13-7-16(5-6-19(13)22)18(21(23,24)25)9-14-3-2-4-15(8-14)10-26-11-17(12-26)20(27)28/h2-8,17-18H,9-12H2,1H3,(H,27,28)/t18-/m0/s1
• InChIKey: QTNXUKCJOAUTRP-SFHVURJKSA-N
• XLogP: 5.05
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.85
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 58374522) is 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc([C@H](Cc2cccc(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl.

What is the InChIKey of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is QTNXUKCJOAUTRP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClF3NO2/c1-13-7-16(5-6-19(13)22)18(21(23,24)25)9-14-3-2-4-15(8-14)10-26-11-17(12-26)20(27)28/h2-8,17-18H,9-12H2,1H3,(H,27,28)/t18-/m0/s1.

What are the key properties of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 411.85 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58374522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).