2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine

C12H15FN2O — CID 65222198

IUPAC2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1nc2cc(F)ccc2o1
InChIInChI=1S/C12H15FN2O/c1-7(2)9(6-14)12-15-10-5-8(13)3-4-11(10)16-12/h3-5,7,9H,6,14H2,1-2H3
InChIKeyQNTUULYKFYOZCK-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.67
Rot. Bonds3

About 2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine

2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine (PubChem CID 65222198) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
PubChem CID65222198
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1nc2cc(F)ccc2o1
InChIInChI=1S/C12H15FN2O/c1-7(2)9(6-14)12-15-10-5-8(13)3-4-11(10)16-12/h3-5,7,9H,6,14H2,1-2H3
InChIKeyQNTUULYKFYOZCK-UHFFFAOYSA-N
XLogP2.67
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
The IUPAC name of 2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine (CID 65222198) is 2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for 2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine is CC(C)C(CN)c1nc2cc(F)ccc2o1.
What is the InChIKey of 2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
The InChIKey is QNTUULYKFYOZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-7(2)9(6-14)12-15-10-5-8(13)3-4-11(10)16-12/h3-5,7,9H,6,14H2,1-2H3.
What are the key properties of 2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine has a molecular weight of 222.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 65222198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).