6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine

C9H7F3N2O — CID 20557456

IUPAC6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine
SMILESNC1=Nc2cc(C(F)(F)F)ccc2OC1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-7-6(3-5)14-8(13)4-15-7/h1-3H,4H2,(H2,13,14)
InChIKeyYPPPZBRMKOCJCR-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.09
Rot. Bonds

About 6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine

6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine (PubChem CID 20557456) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine.

Molecular Properties

Compound Name6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine
PubChem CID20557456
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine
SMILESNC1=Nc2cc(C(F)(F)F)ccc2OC1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-7-6(3-5)14-8(13)4-15-7/h1-3H,4H2,(H2,13,14)
InChIKeyYPPPZBRMKOCJCR-UHFFFAOYSA-N
XLogP2.09
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine?
The IUPAC name of 6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine (CID 20557456) is 6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine.
What is the SMILES notation for 6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine?
The canonical SMILES for 6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine is NC1=Nc2cc(C(F)(F)F)ccc2OC1.
What is the InChIKey of 6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine?
The InChIKey is YPPPZBRMKOCJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-7-6(3-5)14-8(13)4-15-7/h1-3H,4H2,(H2,13,14).
What are the key properties of 6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine?
6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine has a molecular weight of 216.16 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2H-1,4-benzoxazin-3-amine is sourced from PubChem (CID 20557456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).