2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol

C10H19F3N2O — CID 64564914

IUPAC2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(CCC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2O/c11-10(12,13)2-5-14-3-1-4-15(7-6-14)8-9-16/h16H,1-9H2
InChIKeyHRZBXIYDVXJVHB-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.94
Rot. Bonds4

About 2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol

2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 64564914) has the molecular formula C10H19F3N2O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol
PubChem CID64564914
Molecular FormulaC10H19F3N2O
Molecular Weight240.27 g/mol
Exact Mass240.14
IUPAC Name2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(CCC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2O/c11-10(12,13)2-5-14-3-1-4-15(7-6-14)8-9-16/h16H,1-9H2
InChIKeyHRZBXIYDVXJVHB-UHFFFAOYSA-N
XLogP0.94
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol (CID 64564914) is 2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(CCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is HRZBXIYDVXJVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O/c11-10(12,13)2-5-14-3-1-4-15(7-6-14)8-9-16/h16H,1-9H2.
What are the key properties of 2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 240.27 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 64564914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).