5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine

C14H20F2N2 — CID 176703031

IUPAC5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine
SMILESCC(C)(C)c1ccc(CN2CC(F)C(F)C2)nc1
InChIInChI=1S/C14H20F2N2/c1-14(2,3)10-4-5-11(17-6-10)7-18-8-12(15)13(16)9-18/h4-6,12-13H,7-9H2,1-3H3
InChIKeyQNHWPDQEZNDGNE-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.87
Rot. Bonds2

About 5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine

5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine (PubChem CID 176703031) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine.

Molecular Properties

Compound Name5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine
PubChem CID176703031
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine
SMILESCC(C)(C)c1ccc(CN2CC(F)C(F)C2)nc1
InChIInChI=1S/C14H20F2N2/c1-14(2,3)10-4-5-11(17-6-10)7-18-8-12(15)13(16)9-18/h4-6,12-13H,7-9H2,1-3H3
InChIKeyQNHWPDQEZNDGNE-UHFFFAOYSA-N
XLogP2.87
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine?
The IUPAC name of 5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine (CID 176703031) is 5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine.
What is the SMILES notation for 5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine?
The canonical SMILES for 5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine is CC(C)(C)c1ccc(CN2CC(F)C(F)C2)nc1.
What is the InChIKey of 5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine?
The InChIKey is QNHWPDQEZNDGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-14(2,3)10-4-5-11(17-6-10)7-18-8-12(15)13(16)9-18/h4-6,12-13H,7-9H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine?
5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine has a molecular weight of 254.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(3,4-difluoropyrrolidin-1-yl)methyl]pyridine is sourced from PubChem (CID 176703031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).