2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate

C10H17F3N2O3 — CID 113232141

IUPAC2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCCN(CCO)CC1
InChIInChI=1S/C10H17F3N2O3/c11-10(12,13)8-18-9(17)15-3-1-2-14(4-5-15)6-7-16/h16H,1-8H2
InChIKeyVDMDIFUDARDBBR-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.69
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate

2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate (PubChem CID 113232141) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
PubChem CID113232141
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCCN(CCO)CC1
InChIInChI=1S/C10H17F3N2O3/c11-10(12,13)8-18-9(17)15-3-1-2-14(4-5-15)6-7-16/h16H,1-8H2
InChIKeyVDMDIFUDARDBBR-UHFFFAOYSA-N
XLogP0.69
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate (CID 113232141) is 2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate is O=C(OCC(F)(F)F)N1CCCN(CCO)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is VDMDIFUDARDBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c11-10(12,13)8-18-9(17)15-3-1-2-14(4-5-15)6-7-16/h16H,1-8H2.
What are the key properties of 2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 270.25 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 113232141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).