3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C20H12F4N2O3 — CID 118161960

IUPAC3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFc1cccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C20H12F4N2O3/c21-16-2-1-9-25-17(16)11-27-19-15-10-13(5-8-18(15)29-26-19)12-3-6-14(7-4-12)28-20(22,23)24/h1-10H,11H2
InChIKeyQHSUNFJRCYRIJV-UHFFFAOYSA-N
MW404.32 g/mol
LogP5.51
Rot. Bonds5

About 3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161960) has the molecular formula C20H12F4N2O3 and a molecular weight of 404.32 g/mol. Its IUPAC name is 3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161960
Molecular FormulaC20H12F4N2O3
Molecular Weight404.32 g/mol
Exact Mass404.08
IUPAC Name3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFc1cccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C20H12F4N2O3/c21-16-2-1-9-25-17(16)11-27-19-15-10-13(5-8-18(15)29-26-19)12-3-6-14(7-4-12)28-20(22,23)24/h1-10H,11H2
InChIKeyQHSUNFJRCYRIJV-UHFFFAOYSA-N
XLogP5.51
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.32
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161960) is 3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Fc1cccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is QHSUNFJRCYRIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N2O3/c21-16-2-1-9-25-17(16)11-27-19-15-10-13(5-8-18(15)29-26-19)12-3-6-14(7-4-12)28-20(22,23)24/h1-10H,11H2.
What are the key properties of 3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 404.32 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).