2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine

C16H14F3N3O — CID 163784427

IUPAC2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine
SMILESCCc1cc2oc(-c3ccc(N)cc3C(F)(F)F)nc2cc1N
InChIInChI=1S/C16H14F3N3O/c1-2-8-5-14-13(7-12(8)21)22-15(23-14)10-4-3-9(20)6-11(10)16(17,18)19/h3-7H,2,20-21H2,1H3
InChIKeyPMZGJFJLEFOKLI-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.24
Rot. Bonds2

About 2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine

2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine (PubChem CID 163784427) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine
PubChem CID163784427
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine
SMILESCCc1cc2oc(-c3ccc(N)cc3C(F)(F)F)nc2cc1N
InChIInChI=1S/C16H14F3N3O/c1-2-8-5-14-13(7-12(8)21)22-15(23-14)10-4-3-9(20)6-11(10)16(17,18)19/h3-7H,2,20-21H2,1H3
InChIKeyPMZGJFJLEFOKLI-UHFFFAOYSA-N
XLogP4.24
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine (CID 163784427) is 2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine is CCc1cc2oc(-c3ccc(N)cc3C(F)(F)F)nc2cc1N.
What is the InChIKey of 2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine?
The InChIKey is PMZGJFJLEFOKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c1-2-8-5-14-13(7-12(8)21)22-15(23-14)10-4-3-9(20)6-11(10)16(17,18)19/h3-7H,2,20-21H2,1H3.
What are the key properties of 2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine?
2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine has a molecular weight of 321.30 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 163784427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).