1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol

C17H16FNO3 — CID 142050358

IUPAC1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol
SMILESCCC(O)COc1cccc(-c2noc3cc(F)ccc23)c1
InChIInChI=1S/C17H16FNO3/c1-2-13(20)10-21-14-5-3-4-11(8-14)17-15-7-6-12(18)9-16(15)22-19-17/h3-9,13,20H,2,10H2,1H3
InChIKeyDVEXGOMEMOSJAC-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.78
Rot. Bonds5

About 1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol

1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol (PubChem CID 142050358) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol
PubChem CID142050358
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol
SMILESCCC(O)COc1cccc(-c2noc3cc(F)ccc23)c1
InChIInChI=1S/C17H16FNO3/c1-2-13(20)10-21-14-5-3-4-11(8-14)17-15-7-6-12(18)9-16(15)22-19-17/h3-9,13,20H,2,10H2,1H3
InChIKeyDVEXGOMEMOSJAC-UHFFFAOYSA-N
XLogP3.78
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol?
The IUPAC name of 1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol (CID 142050358) is 1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol.
What is the SMILES notation for 1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol?
The canonical SMILES for 1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol is CCC(O)COc1cccc(-c2noc3cc(F)ccc23)c1.
What is the InChIKey of 1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol?
The InChIKey is DVEXGOMEMOSJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-2-13(20)10-21-14-5-3-4-11(8-14)17-15-7-6-12(18)9-16(15)22-19-17/h3-9,13,20H,2,10H2,1H3.
What are the key properties of 1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol?
1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol has a molecular weight of 301.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol is sourced from PubChem (CID 142050358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).