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

C29H17F26NO — CID 138395074

IUPAC[(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol
SMILESOC(c1ccc(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)F)cc1)[C@@H]1CCCN1
InChIInChI=1S/C29H17F26NO/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)14-7-3-12(4-8-14)17(57,16-2-1-11-56-16)13-5-9-15(10-6-13)19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h3-10,16,56-57H,1-2,11H2/t16-/m0/s1
InChIKeyICXAVRGKJJLQDO-INIZCTEOSA-N
MW889.41 g/mol
LogP11.07
Rot. Bonds13

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

[(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol (PubChem CID 138395074) has the molecular formula C29H17F26NO and a molecular weight of 889.41 g/mol. Its IUPAC name is [(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol.

Molecular Properties

Compound Name[(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol
PubChem CID138395074
Molecular FormulaC29H17F26NO
Molecular Weight889.41 g/mol
Exact Mass889.09
IUPAC Name[(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol
SMILESOC(c1ccc(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)F)cc1)[C@@H]1CCCN1
InChIInChI=1S/C29H17F26NO/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)14-7-3-12(4-8-14)17(57,16-2-1-11-56-16)13-5-9-15(10-6-13)19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h3-10,16,56-57H,1-2,11H2/t16-/m0/s1
InChIKeyICXAVRGKJJLQDO-INIZCTEOSA-N
XLogP11.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.41
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol?
The IUPAC name of [(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol (CID 138395074) is [(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol.
What is the SMILES notation for [(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol?
The canonical SMILES for [(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol is OC(c1ccc(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)F)cc1)[C@@H]1CCCN1.
What is the InChIKey of [(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol?
The InChIKey is ICXAVRGKJJLQDO-INIZCTEOSA-N. The full InChI is InChI=1S/C29H17F26NO/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)14-7-3-12(4-8-14)17(57,16-2-1-11-56-16)13-5-9-15(10-6-13)19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h3-10,16,56-57H,1-2,11H2/t16-/m0/s1.
What are the key properties of [(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol?
[(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol has a molecular weight of 889.41 g/mol, XLogP of 11.07, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol is sourced from PubChem (CID 138395074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).