9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate

C27H25F4NO5 — CID 171887583

About 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate (PubChem CID 171887583) has the molecular formula C27H25F4NO5 and a molecular weight of 519.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate
• PubChem CID: 171887583
• Molecular Formula: C27H25F4NO5
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.17
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate
• SMILES: O=C(NCCC(O)C(O)c1cccc(OC(F)(F)C(F)F)c1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C27H25F4NO5/c28-25(29)27(30,31)37-17-7-5-6-16(14-17)24(34)23(33)12-13-32-26(35)36-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22-25,33-34H,12-13,15H2,(H,32,35)
• InChIKey: YBNLRBRNBOEVGK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	5.25
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-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate (CID 171887583) is 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate is O=C(NCCC(O)C(O)c1cccc(OC(F)(F)C(F)F)c1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate?

The InChIKey is YBNLRBRNBOEVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO5/c28-25(29)27(30,31)37-17-7-5-6-16(14-17)24(34)23(33)12-13-32-26(35)36-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22-25,33-34H,12-13,15H2,(H,32,35).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate?

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate has a molecular weight of 519.49 g/mol, XLogP of 5.25, 10 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-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate is sourced from PubChem (CID 171887583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).