(2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile

C15H21F3N2O2 — CID 101098862

IUPAC(2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile
SMILESCC1(C)[C@@H]2C/C(=N\[C@@H](C#N)C[C@@H](O)C(F)(F)F)[C@@](C)(O)[C@H]1C2
InChIInChI=1S/C15H21F3N2O2/c1-13(2)8-4-10(13)14(3,22)11(5-8)20-9(7-19)6-12(21)15(16,17)18/h8-10,12,21-22H,4-6H2,1-3H3/b20-11+/t8-,9+,10-,12+,14-/m0/s1
InChIKeyZKGRPFPPNJAEBU-VZKRHECFSA-N
MW318.34 g/mol
LogP2.45
Rot. Bonds3

About (2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile

(2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile (PubChem CID 101098862) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is (2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile.

Molecular Properties

Compound Name(2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile
PubChem CID101098862
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name(2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile
SMILESCC1(C)[C@@H]2C/C(=N\[C@@H](C#N)C[C@@H](O)C(F)(F)F)[C@@](C)(O)[C@H]1C2
InChIInChI=1S/C15H21F3N2O2/c1-13(2)8-4-10(13)14(3,22)11(5-8)20-9(7-19)6-12(21)15(16,17)18/h8-10,12,21-22H,4-6H2,1-3H3/b20-11+/t8-,9+,10-,12+,14-/m0/s1
InChIKeyZKGRPFPPNJAEBU-VZKRHECFSA-N
XLogP2.45
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile?
The IUPAC name of (2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile (CID 101098862) is (2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile.
What is the SMILES notation for (2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile?
The canonical SMILES for (2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile is CC1(C)[C@@H]2C/C(=N\[C@@H](C#N)C[C@@H](O)C(F)(F)F)[C@@](C)(O)[C@H]1C2.
What is the InChIKey of (2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile?
The InChIKey is ZKGRPFPPNJAEBU-VZKRHECFSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-13(2)8-4-10(13)14(3,22)11(5-8)20-9(7-19)6-12(21)15(16,17)18/h8-10,12,21-22H,4-6H2,1-3H3/b20-11+/t8-,9+,10-,12+,14-/m0/s1.
What are the key properties of (2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile?
(2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile has a molecular weight of 318.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile is sourced from PubChem (CID 101098862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).