2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C12H12F3N3O — CID 78998870

IUPAC2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1CCC(CO)C1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)10-2-1-9(5-16)11(17-10)18-4-3-8(6-18)7-19/h1-2,8,19H,3-4,6-7H2
InChIKeyPXTJAVLABUUHJQ-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.79
Rot. Bonds2

About 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 78998870) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID78998870
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1CCC(CO)C1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)10-2-1-9(5-16)11(17-10)18-4-3-8(6-18)7-19/h1-2,8,19H,3-4,6-7H2
InChIKeyPXTJAVLABUUHJQ-UHFFFAOYSA-N
XLogP1.79
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 78998870) is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1N1CCC(CO)C1.
What is the InChIKey of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PXTJAVLABUUHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)10-2-1-9(5-16)11(17-10)18-4-3-8(6-18)7-19/h1-2,8,19H,3-4,6-7H2.
What are the key properties of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 271.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 78998870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).