6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C19H12F3N3O — CID 45484933

IUPAC6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1ccc(Nc2noc3cc(-c4ccncc4)ccc23)cc1
InChIInChI=1S/C19H12F3N3O/c20-19(21,22)14-2-4-15(5-3-14)24-18-16-6-1-13(11-17(16)26-25-18)12-7-9-23-10-8-12/h1-11H,(H,24,25)
InChIKeyKRVQKKAWPQTXQH-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.65
Rot. Bonds3

About 6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 45484933) has the molecular formula C19H12F3N3O and a molecular weight of 355.32 g/mol. Its IUPAC name is 6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID45484933
Molecular FormulaC19H12F3N3O
Molecular Weight355.32 g/mol
Exact Mass355.09
IUPAC Name6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1ccc(Nc2noc3cc(-c4ccncc4)ccc23)cc1
InChIInChI=1S/C19H12F3N3O/c20-19(21,22)14-2-4-15(5-3-14)24-18-16-6-1-13(11-17(16)26-25-18)12-7-9-23-10-8-12/h1-11H,(H,24,25)
InChIKeyKRVQKKAWPQTXQH-UHFFFAOYSA-N
XLogP5.65
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 45484933) is 6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is FC(F)(F)c1ccc(Nc2noc3cc(-c4ccncc4)ccc23)cc1.
What is the InChIKey of 6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is KRVQKKAWPQTXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O/c20-19(21,22)14-2-4-15(5-3-14)24-18-16-6-1-13(11-17(16)26-25-18)12-7-9-23-10-8-12/h1-11H,(H,24,25).
What are the key properties of 6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 355.32 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 45484933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).