9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate

C26H23F4NO5 — CID 170835123

About 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate (PubChem CID 170835123) has the molecular formula C26H23F4NO5 and a molecular weight of 505.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate
• PubChem CID: 170835123
• Molecular Formula: C26H23F4NO5
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.15
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate
• SMILES: O=C(NCC(O)C(O)c1cccc(OC(F)(F)C(F)F)c1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C26H23F4NO5/c27-24(28)26(29,30)36-16-7-5-6-15(12-16)23(33)22(32)13-31-25(34)35-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-24,32-33H,13-14H2,(H,31,34)
• InChIKey: JXAWORXOFUJTEX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate (CID 170835123) is 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate is O=C(NCC(O)C(O)c1cccc(OC(F)(F)C(F)F)c1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate?

The InChIKey is JXAWORXOFUJTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO5/c27-24(28)26(29,30)36-16-7-5-6-15(12-16)23(33)22(32)13-31-25(34)35-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-24,32-33H,13-14H2,(H,31,34).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate?

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate has a molecular weight of 505.46 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate is sourced from PubChem (CID 170835123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).