3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine

C12H18FN3O — CID 134405974

IUPAC3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine
SMILESCC(C)c1ccc(O[C@H]2CCNC[C@@H]2F)nn1
InChIInChI=1S/C12H18FN3O/c1-8(2)10-3-4-12(16-15-10)17-11-5-6-14-7-9(11)13/h3-4,8-9,11,14H,5-7H2,1-2H3/t9-,11-/m0/s1
InChIKeyNHHQUHIWSQESEA-ONGXEEELSA-N
MW239.29 g/mol
LogP1.68
Rot. Bonds3

About 3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine

3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine (PubChem CID 134405974) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine.

Molecular Properties

Compound Name3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine
PubChem CID134405974
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine
SMILESCC(C)c1ccc(O[C@H]2CCNC[C@@H]2F)nn1
InChIInChI=1S/C12H18FN3O/c1-8(2)10-3-4-12(16-15-10)17-11-5-6-14-7-9(11)13/h3-4,8-9,11,14H,5-7H2,1-2H3/t9-,11-/m0/s1
InChIKeyNHHQUHIWSQESEA-ONGXEEELSA-N
XLogP1.68
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine?
The IUPAC name of 3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine (CID 134405974) is 3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine.
What is the SMILES notation for 3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine?
The canonical SMILES for 3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine is CC(C)c1ccc(O[C@H]2CCNC[C@@H]2F)nn1.
What is the InChIKey of 3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine?
The InChIKey is NHHQUHIWSQESEA-ONGXEEELSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-8(2)10-3-4-12(16-15-10)17-11-5-6-14-7-9(11)13/h3-4,8-9,11,14H,5-7H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of 3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine?
3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine has a molecular weight of 239.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-6-propan-2-ylpyridazine is sourced from PubChem (CID 134405974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).