2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol

C15H19F3N2O — CID 143402126

IUPAC2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol
SMILES[H]/N=C/c1cc(F)c(N2CC[C@H](C(C)(C)O)[C@@H]2C)c(F)c1F
InChIInChI=1S/C15H19F3N2O/c1-8-10(15(2,3)21)4-5-20(8)14-11(16)6-9(7-19)12(17)13(14)18/h6-8,10,19,21H,4-5H2,1-3H3/b19-7+/t8-,10-/m0/s1
InChIKeyYGGAHXOCAOHGLJ-VLESHLMMSA-N
MW300.32 g/mol
LogP3.09
Rot. Bonds3

About 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol

2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol (PubChem CID 143402126) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol
PubChem CID143402126
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol
SMILES[H]/N=C/c1cc(F)c(N2CC[C@H](C(C)(C)O)[C@@H]2C)c(F)c1F
InChIInChI=1S/C15H19F3N2O/c1-8-10(15(2,3)21)4-5-20(8)14-11(16)6-9(7-19)12(17)13(14)18/h6-8,10,19,21H,4-5H2,1-3H3/b19-7+/t8-,10-/m0/s1
InChIKeyYGGAHXOCAOHGLJ-VLESHLMMSA-N
XLogP3.09
TPSA47.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol?
The IUPAC name of 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol (CID 143402126) is 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol is [H]/N=C/c1cc(F)c(N2CC[C@H](C(C)(C)O)[C@@H]2C)c(F)c1F.
What is the InChIKey of 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol?
The InChIKey is YGGAHXOCAOHGLJ-VLESHLMMSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-8-10(15(2,3)21)4-5-20(8)14-11(16)6-9(7-19)12(17)13(14)18/h6-8,10,19,21H,4-5H2,1-3H3/b19-7+/t8-,10-/m0/s1.
What are the key properties of 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol?
2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol has a molecular weight of 300.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 143402126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).