1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane

C12H23F3N2O — CID 172797737

IUPAC1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCC(C)OCCN1CCNCCC1CC(F)(F)F
InChIInChI=1S/C12H23F3N2O/c1-10(2)18-8-7-17-6-5-16-4-3-11(17)9-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyQLBGQURWARITNO-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.03
Rot. Bonds5

About 1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane

1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 172797737) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID172797737
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCC(C)OCCN1CCNCCC1CC(F)(F)F
InChIInChI=1S/C12H23F3N2O/c1-10(2)18-8-7-17-6-5-16-4-3-11(17)9-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyQLBGQURWARITNO-UHFFFAOYSA-N
XLogP2.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of 1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 172797737) is 1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane is CC(C)OCCN1CCNCCC1CC(F)(F)F.
What is the InChIKey of 1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is QLBGQURWARITNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-10(2)18-8-7-17-6-5-16-4-3-11(17)9-12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 268.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 172797737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).