2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C9H17FN2O — CID 134820978

IUPAC2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESOCCN1C[C@@H]2C[C@H]1CN2CCF
InChIInChI=1S/C9H17FN2O/c10-1-2-11-6-9-5-8(11)7-12(9)3-4-13/h8-9,13H,1-7H2/t8-,9-/m0/s1
InChIKeyBKBGEJKCNKGIFC-IUCAKERBSA-N
MW188.25 g/mol
LogP-0.29
Rot. Bonds4

About 2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 134820978) has the molecular formula C9H17FN2O and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID134820978
Molecular FormulaC9H17FN2O
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESOCCN1C[C@@H]2C[C@H]1CN2CCF
InChIInChI=1S/C9H17FN2O/c10-1-2-11-6-9-5-8(11)7-12(9)3-4-13/h8-9,13H,1-7H2/t8-,9-/m0/s1
InChIKeyBKBGEJKCNKGIFC-IUCAKERBSA-N
XLogP-0.29
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 134820978) is 2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is OCCN1C[C@@H]2C[C@H]1CN2CCF.
What is the InChIKey of 2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is BKBGEJKCNKGIFC-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17FN2O/c10-1-2-11-6-9-5-8(11)7-12(9)3-4-13/h8-9,13H,1-7H2/t8-,9-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 188.25 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 134820978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).