6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole

C12H13FN2O — CID 21459909

IUPAC6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole
SMILESFc1ccc2c(CC3CCNC3)noc2c1
InChIInChI=1S/C12H13FN2O/c13-9-1-2-10-11(15-16-12(10)6-9)5-8-3-4-14-7-8/h1-2,6,8,14H,3-5,7H2
InChIKeyUKHRGUWGMSYUFE-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.12
Rot. Bonds2

About 6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole

6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole (PubChem CID 21459909) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole
PubChem CID21459909
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole
SMILESFc1ccc2c(CC3CCNC3)noc2c1
InChIInChI=1S/C12H13FN2O/c13-9-1-2-10-11(15-16-12(10)6-9)5-8-3-4-14-7-8/h1-2,6,8,14H,3-5,7H2
InChIKeyUKHRGUWGMSYUFE-UHFFFAOYSA-N
XLogP2.12
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole (CID 21459909) is 6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole is Fc1ccc2c(CC3CCNC3)noc2c1.
What is the InChIKey of 6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole?
The InChIKey is UKHRGUWGMSYUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-9-1-2-10-11(15-16-12(10)6-9)5-8-3-4-14-7-8/h1-2,6,8,14H,3-5,7H2.
What are the key properties of 6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole?
6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole has a molecular weight of 220.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(pyrrolidin-3-ylmethyl)-1,2-benzoxazole is sourced from PubChem (CID 21459909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).