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

C21H12F6N2O — CID 45484901

IUPAC6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1ccc(Nc2noc3cc(-c4cccc(C(F)(F)F)c4)ccc23)cc1
InChIInChI=1S/C21H12F6N2O/c22-20(23,24)14-5-7-16(8-6-14)28-19-17-9-4-13(11-18(17)30-29-19)12-2-1-3-15(10-12)21(25,26)27/h1-11H,(H,28,29)
InChIKeyRYQIHOBVVIXKHC-UHFFFAOYSA-N
MW422.33 g/mol
LogP7.28
Rot. Bonds3

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

6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 45484901) has the molecular formula C21H12F6N2O and a molecular weight of 422.33 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID45484901
Molecular FormulaC21H12F6N2O
Molecular Weight422.33 g/mol
Exact Mass422.09
IUPAC Name6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1ccc(Nc2noc3cc(-c4cccc(C(F)(F)F)c4)ccc23)cc1
InChIInChI=1S/C21H12F6N2O/c22-20(23,24)14-5-7-16(8-6-14)28-19-17-9-4-13(11-18(17)30-29-19)12-2-1-3-15(10-12)21(25,26)27/h1-11H,(H,28,29)
InChIKeyRYQIHOBVVIXKHC-UHFFFAOYSA-N
XLogP7.28
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 45484901) is 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is FC(F)(F)c1ccc(Nc2noc3cc(-c4cccc(C(F)(F)F)c4)ccc23)cc1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is RYQIHOBVVIXKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N2O/c22-20(23,24)14-5-7-16(8-6-14)28-19-17-9-4-13(11-18(17)30-29-19)12-2-1-3-15(10-12)21(25,26)27/h1-11H,(H,28,29).
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 422.33 g/mol, XLogP of 7.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 45484901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).