2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

C9H15F3N2O2 — CID 63309840

IUPAC2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(N1CCCN(CCO)CC1)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)8(16)14-3-1-2-13(4-5-14)6-7-15/h15H,1-7H2
InChIKeyNVIILUCXGJCHLY-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.08
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 63309840) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID63309840
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(N1CCCN(CCO)CC1)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)8(16)14-3-1-2-13(4-5-14)6-7-15/h15H,1-7H2
InChIKeyNVIILUCXGJCHLY-UHFFFAOYSA-N
XLogP0.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (CID 63309840) is 2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is O=C(N1CCCN(CCO)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is NVIILUCXGJCHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c10-9(11,12)8(16)14-3-1-2-13(4-5-14)6-7-15/h15H,1-7H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 240.22 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 63309840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).