1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid

C34H34Cl2F3NO3 — CID 142814644

About 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid

1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid (PubChem CID 142814644) has the molecular formula C34H34Cl2F3NO3 and a molecular weight of 632.55 g/mol. Its IUPAC name is 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid
• PubChem CID: 142814644
• Molecular Formula: C34H34Cl2F3NO3
• Molecular Weight: 632.55 g/mol
• Exact Mass: 631.19
• IUPAC Name: 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid
• SMILES: CC(c1ccccc1)c1ccccc1Cl.CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C20H21ClF3NO3.C14H13Cl/c1-25(13-15-6-3-8-17(19(15)21)20(22,23)24)9-4-10-28-16-7-2-5-14(11-16)12-18(26)27;1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,26,27);2-11H,1H3
• InChIKey: DLXZGAMGLLZSEM-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.55
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid?

The IUPAC name of 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid (CID 142814644) is 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid.

What is the SMILES notation for 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid?

The canonical SMILES for 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid is CC(c1ccccc1)c1ccccc1Cl.CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl.

What is the InChIKey of 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid?

The InChIKey is DLXZGAMGLLZSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO3.C14H13Cl/c1-25(13-15-6-3-8-17(19(15)21)20(22,23)24)9-4-10-28-16-7-2-5-14(11-16)12-18(26)27;1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,26,27);2-11H,1H3.

What are the key properties of 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid?

1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid has a molecular weight of 632.55 g/mol, XLogP of 9.38, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-(1-phenylethyl)benzene;2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 142814644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).