4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine

C9H9F3N4O — CID 60891927

IUPAC4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCN(CC(F)(F)F)c1ccc(N)c2nonc12
InChIInChI=1S/C9H9F3N4O/c1-16(4-9(10,11)12)6-3-2-5(13)7-8(6)15-17-14-7/h2-3H,4,13H2,1H3
InChIKeyBCSMQOSNVGJQRY-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.80
Rot. Bonds2

About 4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 60891927) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is 4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID60891927
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCN(CC(F)(F)F)c1ccc(N)c2nonc12
InChIInChI=1S/C9H9F3N4O/c1-16(4-9(10,11)12)6-3-2-5(13)7-8(6)15-17-14-7/h2-3H,4,13H2,1H3
InChIKeyBCSMQOSNVGJQRY-UHFFFAOYSA-N
XLogP1.80
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 60891927) is 4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine is CN(CC(F)(F)F)c1ccc(N)c2nonc12.
What is the InChIKey of 4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is BCSMQOSNVGJQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c1-16(4-9(10,11)12)6-3-2-5(13)7-8(6)15-17-14-7/h2-3H,4,13H2,1H3.
What are the key properties of 4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 246.19 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 60891927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).