2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol

C9H17F3N2O — CID 63309877

IUPAC2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)8-14-3-1-2-13(4-5-14)6-7-15/h15H,1-8H2
InChIKeyGRTIXGXWAGAHJS-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.55
Rot. Bonds3

About 2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol

2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 63309877) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol
PubChem CID63309877
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)8-14-3-1-2-13(4-5-14)6-7-15/h15H,1-8H2
InChIKeyGRTIXGXWAGAHJS-UHFFFAOYSA-N
XLogP0.55
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol (CID 63309877) is 2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is GRTIXGXWAGAHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c10-9(11,12)8-14-3-1-2-13(4-5-14)6-7-15/h15H,1-8H2.
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 226.24 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 63309877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).