(4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole

C27H21F13N2O2 — CID 122221308

IUPAC(4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(C1=N[C@@H](c2ccccc2)CO1)C1=N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C27H21F13N2O2/c28-22(29,23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40)12-11-17(20-41-18(13-43-20)15-7-3-1-4-8-15)21-42-19(14-44-21)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t18-,19-/m1/s1
InChIKeyVNXRNQZGTRTWAU-RTBURBONSA-N
MW652.45 g/mol
LogP8.46
Rot. Bonds11

About (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole

(4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole (PubChem CID 122221308) has the molecular formula C27H21F13N2O2 and a molecular weight of 652.45 g/mol. Its IUPAC name is (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole
PubChem CID122221308
Molecular FormulaC27H21F13N2O2
Molecular Weight652.45 g/mol
Exact Mass652.14
IUPAC Name(4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(C1=N[C@@H](c2ccccc2)CO1)C1=N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C27H21F13N2O2/c28-22(29,23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40)12-11-17(20-41-18(13-43-20)15-7-3-1-4-8-15)21-42-19(14-44-21)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t18-,19-/m1/s1
InChIKeyVNXRNQZGTRTWAU-RTBURBONSA-N
XLogP8.46
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.45
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole (CID 122221308) is (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(C1=N[C@@H](c2ccccc2)CO1)C1=N[C@@H](c2ccccc2)CO1.
What is the InChIKey of (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is VNXRNQZGTRTWAU-RTBURBONSA-N. The full InChI is InChI=1S/C27H21F13N2O2/c28-22(29,23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40)12-11-17(20-41-18(13-43-20)15-7-3-1-4-8-15)21-42-19(14-44-21)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t18-,19-/m1/s1.
What are the key properties of (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 652.45 g/mol, XLogP of 8.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenyl-2-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 122221308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).