3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol

C15H13FN2O2 — CID 133314249

IUPAC3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol
SMILESOc1cccc(CCNc2nc3cc(F)ccc3o2)c1
InChIInChI=1S/C15H13FN2O2/c16-11-4-5-14-13(9-11)18-15(20-14)17-7-6-10-2-1-3-12(19)8-10/h1-5,8-9,19H,6-7H2,(H,17,18)
InChIKeyDKQSIXBHEDNBGV-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.33
Rot. Bonds4

About 3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol

3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol (PubChem CID 133314249) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol
PubChem CID133314249
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol
SMILESOc1cccc(CCNc2nc3cc(F)ccc3o2)c1
InChIInChI=1S/C15H13FN2O2/c16-11-4-5-14-13(9-11)18-15(20-14)17-7-6-10-2-1-3-12(19)8-10/h1-5,8-9,19H,6-7H2,(H,17,18)
InChIKeyDKQSIXBHEDNBGV-UHFFFAOYSA-N
XLogP3.33
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol?
The IUPAC name of 3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol (CID 133314249) is 3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol.
What is the SMILES notation for 3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol?
The canonical SMILES for 3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol is Oc1cccc(CCNc2nc3cc(F)ccc3o2)c1.
What is the InChIKey of 3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol?
The InChIKey is DKQSIXBHEDNBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c16-11-4-5-14-13(9-11)18-15(20-14)17-7-6-10-2-1-3-12(19)8-10/h1-5,8-9,19H,6-7H2,(H,17,18).
What are the key properties of 3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol?
3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol has a molecular weight of 272.28 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]phenol is sourced from PubChem (CID 133314249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).