2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine

C9H8F3NO2 — CID 59848973

IUPAC2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine
SMILESCc1cc2c(cc1N)OC(F)C(F)(F)O2
InChIInChI=1S/C9H8F3NO2/c1-4-2-7-6(3-5(4)13)14-8(10)9(11,12)15-7/h2-3,8H,13H2,1H3
InChIKeyBHJXWQUYMBMQHZ-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.24
Rot. Bonds

About 2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine

2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine (PubChem CID 59848973) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine
PubChem CID59848973
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine
SMILESCc1cc2c(cc1N)OC(F)C(F)(F)O2
InChIInChI=1S/C9H8F3NO2/c1-4-2-7-6(3-5(4)13)14-8(10)9(11,12)15-7/h2-3,8H,13H2,1H3
InChIKeyBHJXWQUYMBMQHZ-UHFFFAOYSA-N
XLogP2.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine?
The IUPAC name of 2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine (CID 59848973) is 2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine.
What is the SMILES notation for 2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine?
The canonical SMILES for 2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine is Cc1cc2c(cc1N)OC(F)C(F)(F)O2.
What is the InChIKey of 2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine?
The InChIKey is BHJXWQUYMBMQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-4-2-7-6(3-5(4)13)14-8(10)9(11,12)15-7/h2-3,8H,13H2,1H3.
What are the key properties of 2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine?
2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine has a molecular weight of 219.16 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trifluoro-7-methyl-3H-1,4-benzodioxin-6-amine is sourced from PubChem (CID 59848973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).