benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate

C33H25F26NO3 — CID 11707866

About benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate

benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate (PubChem CID 11707866) has the molecular formula C33H25F26NO3 and a molecular weight of 977.51 g/mol. Its IUPAC name is benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate
• PubChem CID: 11707866
• Molecular Formula: C33H25F26NO3
• Molecular Weight: 977.51 g/mol
• Exact Mass: 977.14
• IUPAC Name: benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C33H25F26NO3/c34-22(35,24(38,39)26(42,43)28(46,47)30(50,51)32(54,55)56)13-11-21(62,12-14-23(36,37)25(40,41)27(44,45)29(48,49)31(52,53)33(57,58)59)19(15-17-7-3-1-4-8-17)60-20(61)63-16-18-9-5-2-6-10-18/h1-10,19,62H,11-16H2,(H,60,61)/t19-/m0/s1
• InChIKey: ROSMLLOPBAZCIE-IBGZPJMESA-N
• XLogP: 12.29
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.51
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate (CID 11707866) is benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate?

The InChIKey is ROSMLLOPBAZCIE-IBGZPJMESA-N. The full InChI is InChI=1S/C33H25F26NO3/c34-22(35,24(38,39)26(42,43)28(46,47)30(50,51)32(54,55)56)13-11-21(62,12-14-23(36,37)25(40,41)27(44,45)29(48,49)31(52,53)33(57,58)59)19(15-17-7-3-1-4-8-17)60-20(61)63-16-18-9-5-2-6-10-18/h1-10,19,62H,11-16H2,(H,60,61)/t19-/m0/s1.

What are the key properties of benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate?

benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate has a molecular weight of 977.51 g/mol, XLogP of 12.29, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate is sourced from PubChem (CID 11707866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).