(1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol

C8H14F2N2O — CID 175851202

IUPAC(1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol
SMILESO[C@H](C(F)F)[C@H]1NC[C@H]2CC[C@@H]1N2
InChIInChI=1S/C8H14F2N2O/c9-8(10)7(13)6-5-2-1-4(12-5)3-11-6/h4-8,11-13H,1-3H2/t4-,5+,6+,7+/m1/s1
InChIKeyTWMGUAJDDYVTFR-BWBBJGPYSA-N
MW192.21 g/mol
LogP-0.30
Rot. Bonds2

About (1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol

(1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol (PubChem CID 175851202) has the molecular formula C8H14F2N2O and a molecular weight of 192.21 g/mol. Its IUPAC name is (1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol
PubChem CID175851202
Molecular FormulaC8H14F2N2O
Molecular Weight192.21 g/mol
Exact Mass192.11
IUPAC Name(1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol
SMILESO[C@H](C(F)F)[C@H]1NC[C@H]2CC[C@@H]1N2
InChIInChI=1S/C8H14F2N2O/c9-8(10)7(13)6-5-2-1-4(12-5)3-11-6/h4-8,11-13H,1-3H2/t4-,5+,6+,7+/m1/s1
InChIKeyTWMGUAJDDYVTFR-BWBBJGPYSA-N
XLogP-0.30
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol (CID 175851202) is (1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol is O[C@H](C(F)F)[C@H]1NC[C@H]2CC[C@@H]1N2.
What is the InChIKey of (1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol?
The InChIKey is TWMGUAJDDYVTFR-BWBBJGPYSA-N. The full InChI is InChI=1S/C8H14F2N2O/c9-8(10)7(13)6-5-2-1-4(12-5)3-11-6/h4-8,11-13H,1-3H2/t4-,5+,6+,7+/m1/s1.
What are the key properties of (1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol?
(1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol has a molecular weight of 192.21 g/mol, XLogP of -0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol is sourced from PubChem (CID 175851202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).