bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol

C33H17F34NO — CID 11434727

IUPACbis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol
SMILESOC(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H]1CCCN1
InChIInChI=1S/C33H17F34NO/c34-18(35,20(38,39)22(42,43)24(46,47)26(50,51)28(54,55)30(58,59)32(62,63)64)14-7-3-12(4-8-14)17(69,16-2-1-11-68-16)13-5-9-15(10-6-13)19(36,37)21(40,41)23(44,45)25(48,49)27(52,53)29(56,57)31(60,61)33(65,66)67/h3-10,16,68-69H,1-2,11H2/t16-/m0/s1
InChIKeyCPDFVKCJQDBKJK-INIZCTEOSA-N
MW1089.44 g/mol
LogP13.61
Rot. Bonds17

About bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol

bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 11434727) has the molecular formula C33H17F34NO and a molecular weight of 1089.44 g/mol. Its IUPAC name is bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Namebis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol
PubChem CID11434727
Molecular FormulaC33H17F34NO
Molecular Weight1089.44 g/mol
Exact Mass1089.08
IUPAC Namebis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol
SMILESOC(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H]1CCCN1
InChIInChI=1S/C33H17F34NO/c34-18(35,20(38,39)22(42,43)24(46,47)26(50,51)28(54,55)30(58,59)32(62,63)64)14-7-3-12(4-8-14)17(69,16-2-1-11-68-16)13-5-9-15(10-6-13)19(36,37)21(40,41)23(44,45)25(48,49)27(52,53)29(56,57)31(60,61)33(65,66)67/h3-10,16,68-69H,1-2,11H2/t16-/m0/s1
InChIKeyCPDFVKCJQDBKJK-INIZCTEOSA-N
XLogP13.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.44
LogP ≤ 513.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol (CID 11434727) is bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol is OC(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H]1CCCN1.
What is the InChIKey of bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is CPDFVKCJQDBKJK-INIZCTEOSA-N. The full InChI is InChI=1S/C33H17F34NO/c34-18(35,20(38,39)22(42,43)24(46,47)26(50,51)28(54,55)30(58,59)32(62,63)64)14-7-3-12(4-8-14)17(69,16-2-1-11-68-16)13-5-9-15(10-6-13)19(36,37)21(40,41)23(44,45)25(48,49)27(52,53)29(56,57)31(60,61)33(65,66)67/h3-10,16,68-69H,1-2,11H2/t16-/m0/s1.
What are the key properties of bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol?
bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1089.44 g/mol, XLogP of 13.61, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 11434727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).