2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine

C10H13F3N2O — CID 10489851

IUPAC2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine
SMILESCC(C)(C)OC1=NC=CC=C(C(F)(F)F)N1
InChIInChI=1S/C10H13F3N2O/c1-9(2,3)16-8-14-6-4-5-7(15-8)10(11,12)13/h4-6H,1-3H3,(H,14,15)
InChIKeyWONLMRFHYXSKPF-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.72
Rot. Bonds

About 2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine

2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine (PubChem CID 10489851) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine
PubChem CID10489851
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine
SMILESCC(C)(C)OC1=NC=CC=C(C(F)(F)F)N1
InChIInChI=1S/C10H13F3N2O/c1-9(2,3)16-8-14-6-4-5-7(15-8)10(11,12)13/h4-6H,1-3H3,(H,14,15)
InChIKeyWONLMRFHYXSKPF-UHFFFAOYSA-N
XLogP2.72
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine (CID 10489851) is 2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine is CC(C)(C)OC1=NC=CC=C(C(F)(F)F)N1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine?
The InChIKey is WONLMRFHYXSKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-9(2,3)16-8-14-6-4-5-7(15-8)10(11,12)13/h4-6H,1-3H3,(H,14,15).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine?
2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine has a molecular weight of 234.22 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)-1H-1,3-diazepine is sourced from PubChem (CID 10489851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).