6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole

C13H13FN2O — CID 172901646

IUPAC6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole
SMILESC=C1CCN(c2nc3ccc(F)cc3o2)CC1
InChIInChI=1S/C13H13FN2O/c1-9-4-6-16(7-5-9)13-15-11-3-2-10(14)8-12(11)17-13/h2-3,8H,1,4-7H2
InChIKeyKBHTUDYDEGCXRQ-UHFFFAOYSA-N
MW232.26 g/mol
LogP3.12
Rot. Bonds1

About 6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole

6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole (PubChem CID 172901646) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole
PubChem CID172901646
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole
SMILESC=C1CCN(c2nc3ccc(F)cc3o2)CC1
InChIInChI=1S/C13H13FN2O/c1-9-4-6-16(7-5-9)13-15-11-3-2-10(14)8-12(11)17-13/h2-3,8H,1,4-7H2
InChIKeyKBHTUDYDEGCXRQ-UHFFFAOYSA-N
XLogP3.12
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole?
The IUPAC name of 6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole (CID 172901646) is 6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole?
The canonical SMILES for 6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole is C=C1CCN(c2nc3ccc(F)cc3o2)CC1.
What is the InChIKey of 6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole?
The InChIKey is KBHTUDYDEGCXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-9-4-6-16(7-5-9)13-15-11-3-2-10(14)8-12(11)17-13/h2-3,8H,1,4-7H2.
What are the key properties of 6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole?
6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole has a molecular weight of 232.26 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 172901646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).