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

C14H8BrF3N2O — CID 12898686

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine
SMILESFC(F)(F)c1cc(Nc2nc3ccccc3o2)ccc1Br
InChIInChI=1S/C14H8BrF3N2O/c15-10-6-5-8(7-9(10)14(16,17)18)19-13-20-11-3-1-2-4-12(11)21-13/h1-7H,(H,19,20)
InChIKeyONNYBKFKMIWACT-UHFFFAOYSA-N
MW357.13 g/mol
LogP5.35
Rot. Bonds2

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

N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine (PubChem CID 12898686) has the molecular formula C14H8BrF3N2O and a molecular weight of 357.13 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine
PubChem CID12898686
Molecular FormulaC14H8BrF3N2O
Molecular Weight357.13 g/mol
Exact Mass355.98
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine
SMILESFC(F)(F)c1cc(Nc2nc3ccccc3o2)ccc1Br
InChIInChI=1S/C14H8BrF3N2O/c15-10-6-5-8(7-9(10)14(16,17)18)19-13-20-11-3-1-2-4-12(11)21-13/h1-7H,(H,19,20)
InChIKeyONNYBKFKMIWACT-UHFFFAOYSA-N
XLogP5.35
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.13
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine (CID 12898686) is N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine is FC(F)(F)c1cc(Nc2nc3ccccc3o2)ccc1Br.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is ONNYBKFKMIWACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2O/c15-10-6-5-8(7-9(10)14(16,17)18)19-13-20-11-3-1-2-4-12(11)21-13/h1-7H,(H,19,20).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine?
N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 357.13 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 12898686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).