benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

C54H44Br2F6N2O10P2 — CID 160531392

About benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 160531392) has the molecular formula C54H44Br2F6N2O10P2 and a molecular weight of 1216.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 160531392
• Molecular Formula: C54H44Br2F6N2O10P2
• Molecular Weight: 1216.69 g/mol
• Exact Mass: 1214.07
• IUPAC Name: benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(Oc1c(Br)cccc1C(F)(F)F)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.C[C@H](NP(=O)(Oc1ccc(Br)cc1C(F)(F)F)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/2C27H22BrF3NO5P/c1-18(26(33)35-17-19-9-3-2-4-10-19)32-38(34,36-24-16-7-12-20-11-5-6-13-21(20)24)37-25-22(27(29,30)31)14-8-15-23(25)28;1-18(26(33)35-17-19-8-3-2-4-9-19)32-38(34,36-24-13-7-11-20-10-5-6-12-22(20)24)37-25-15-14-21(28)16-23(25)27(29,30)31/h2*2-16,18H,17H2,1H3,(H,32,34)/t2*18-,38?/m00/s1
• InChIKey: QVOWHQSMVWDSKI-KSQAJGQZSA-N
• XLogP: 15.82
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1216.69
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 160531392) is benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1c(Br)cccc1C(F)(F)F)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.C[C@H](NP(=O)(Oc1ccc(Br)cc1C(F)(F)F)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is QVOWHQSMVWDSKI-KSQAJGQZSA-N. The full InChI is InChI=1S/2C27H22BrF3NO5P/c1-18(26(33)35-17-19-9-3-2-4-10-19)32-38(34,36-24-16-7-12-20-11-5-6-13-21(20)24)37-25-22(27(29,30)31)14-8-15-23(25)28;1-18(26(33)35-17-19-8-3-2-4-9-19)32-38(34,36-24-13-7-11-20-10-5-6-12-22(20)24)37-25-15-14-21(28)16-23(25)27(29,30)31/h2*2-16,18H,17H2,1H3,(H,32,34)/t2*18-,38?/m00/s1.

What are the key properties of benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 1216.69 g/mol, XLogP of 15.82, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 160531392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).