5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole

C13H14F2N2O — CID 90121791

IUPAC5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole
SMILESC[C@@H]1CC[C@@H](c2nc3cc(F)c(F)cc3o2)CN1
InChIInChI=1S/C13H14F2N2O/c1-7-2-3-8(6-16-7)13-17-11-4-9(14)10(15)5-12(11)18-13/h4-5,7-8,16H,2-3,6H2,1H3/t7-,8-/m1/s1
InChIKeyYWCUNKCLAGSULG-HTQZYQBOSA-N
MW252.26 g/mol
LogP2.96
Rot. Bonds1

About 5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole

5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole (PubChem CID 90121791) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole
PubChem CID90121791
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole
SMILESC[C@@H]1CC[C@@H](c2nc3cc(F)c(F)cc3o2)CN1
InChIInChI=1S/C13H14F2N2O/c1-7-2-3-8(6-16-7)13-17-11-4-9(14)10(15)5-12(11)18-13/h4-5,7-8,16H,2-3,6H2,1H3/t7-,8-/m1/s1
InChIKeyYWCUNKCLAGSULG-HTQZYQBOSA-N
XLogP2.96
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole (CID 90121791) is 5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole is C[C@@H]1CC[C@@H](c2nc3cc(F)c(F)cc3o2)CN1.
What is the InChIKey of 5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole?
The InChIKey is YWCUNKCLAGSULG-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-7-2-3-8(6-16-7)13-17-11-4-9(14)10(15)5-12(11)18-13/h4-5,7-8,16H,2-3,6H2,1H3/t7-,8-/m1/s1.
What are the key properties of 5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole?
5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole has a molecular weight of 252.26 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 90121791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).