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

C9H16F2N2O — CID 134820980

IUPAC2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESOCCN1C[C@@H]2C[C@H]1CN2CC(F)F
InChIInChI=1S/C9H16F2N2O/c10-9(11)6-13-5-7-3-8(13)4-12(7)1-2-14/h7-9,14H,1-6H2/t7-,8-/m0/s1
InChIKeyNUSNLABJDHSTGE-YUMQZZPRSA-N
MW206.24 g/mol
LogP0.00
Rot. Bonds4

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

2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 134820980) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID134820980
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESOCCN1C[C@@H]2C[C@H]1CN2CC(F)F
InChIInChI=1S/C9H16F2N2O/c10-9(11)6-13-5-7-3-8(13)4-12(7)1-2-14/h7-9,14H,1-6H2/t7-,8-/m0/s1
InChIKeyNUSNLABJDHSTGE-YUMQZZPRSA-N
XLogP0.00
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.00
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-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 134820980) is 2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is OCCN1C[C@@H]2C[C@H]1CN2CC(F)F.
What is the InChIKey of 2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is NUSNLABJDHSTGE-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16F2N2O/c10-9(11)6-13-5-7-3-8(13)4-12(7)1-2-14/h7-9,14H,1-6H2/t7-,8-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 206.24 g/mol, XLogP of 0.00, 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-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 134820980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).