5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole

C16H10F6N2O2 — CID 87188578

IUPAC5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole
SMILESCC(Oc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1)C(F)(F)F
InChIInChI=1S/C16H10F6N2O2/c1-8(15(17,18)19)25-13-7-23-5-4-10(13)14-24-11-6-9(16(20,21)22)2-3-12(11)26-14/h2-8H,1H3
InChIKeyRCALKVZATNZFBZ-UHFFFAOYSA-N
MW376.26 g/mol
LogP5.24
Rot. Bonds3

About 5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole

5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole (PubChem CID 87188578) has the molecular formula C16H10F6N2O2 and a molecular weight of 376.26 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole
PubChem CID87188578
Molecular FormulaC16H10F6N2O2
Molecular Weight376.26 g/mol
Exact Mass376.06
IUPAC Name5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole
SMILESCC(Oc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1)C(F)(F)F
InChIInChI=1S/C16H10F6N2O2/c1-8(15(17,18)19)25-13-7-23-5-4-10(13)14-24-11-6-9(16(20,21)22)2-3-12(11)26-14/h2-8H,1H3
InChIKeyRCALKVZATNZFBZ-UHFFFAOYSA-N
XLogP5.24
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.26
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole (CID 87188578) is 5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole is CC(Oc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1)C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole?
The InChIKey is RCALKVZATNZFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O2/c1-8(15(17,18)19)25-13-7-23-5-4-10(13)14-24-11-6-9(16(20,21)22)2-3-12(11)26-14/h2-8H,1H3.
What are the key properties of 5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole?
5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole has a molecular weight of 376.26 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 87188578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).