benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate

C28H28F6N2O5 — CID 87198278

About benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate

benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate (PubChem CID 87198278) has the molecular formula C28H28F6N2O5 and a molecular weight of 586.53 g/mol. Its IUPAC name is benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate
• PubChem CID: 87198278
• Molecular Formula: C28H28F6N2O5
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.19
• IUPAC Name: benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate
• SMILES: CCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(N(N)C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C28H28F6N2O5/c1-3-8-20-15-21(26(27(29,30)31,28(32,33)34)40-18-38-2)13-14-24(20)41-23-12-7-11-22(16-23)36(35)25(37)39-17-19-9-5-4-6-10-19/h4-7,9-16H,3,8,17-18,35H2,1-2H3
• InChIKey: JTRKOVHCHGZKLQ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 83.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate?

The IUPAC name of benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate (CID 87198278) is benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate.

What is the SMILES notation for benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate?

The canonical SMILES for benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate is CCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(N(N)C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate?

The InChIKey is JTRKOVHCHGZKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N2O5/c1-3-8-20-15-21(26(27(29,30)31,28(32,33)34)40-18-38-2)13-14-24(20)41-23-12-7-11-22(16-23)36(35)25(37)39-17-19-9-5-4-6-10-19/h4-7,9-16H,3,8,17-18,35H2,1-2H3.

What are the key properties of benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate?

benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate has a molecular weight of 586.53 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-amino-N-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]carbamate is sourced from PubChem (CID 87198278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).